PubChemLite - 2-{[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-(4-chloro-2-methoxy-5-methylphenyl)acetamide (C29H31ClN4O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1Cl)OC)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)OC)C4=CC=C(C=C4)C(C)(C)C

InChI

InChI=1S/C29H31ClN4O3S/c1-18-15-24(25(37-6)16-23(18)30)31-26(35)17-38-28-33-32-27(19-7-9-20(10-8-19)29(2,3)4)34(28)21-11-13-22(36-5)14-12-21/h7-16H,17H2,1-6H3,(H,31,35)

InChIKey

PBHSFLWNKLKUSU-UHFFFAOYSA-N

Compound name

2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	551.18782	236.0
[M+Na]+	573.16976	244.2
[M-H]-	549.17326	245.9
[M+NH4]+	568.21436	240.1
[M+K]+	589.14370	236.6
[M+H-H2O]+	533.17780	224.9
[M+HCOO]-	595.17874	244.3
[M+CH3COO]-	609.19439	251.0
[M+Na-2H]-	571.15521	231.8
[M]+	550.17999	245.8
[M]-	550.18109	245.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.18782

236.0

[M+Na]+

573.16976

244.2

[M-H]-

549.17326

245.9

[M+NH4]+

568.21436

240.1

[M+K]+

589.14370

236.6

[M+H-H2O]+

533.17780

224.9

[M+HCOO]-

595.17874

244.3

[M+CH3COO]-

609.19439

251.0

[M+Na-2H]-

571.15521

231.8

[M]+

550.17999

245.8

[M]-

550.18109

245.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2-{[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-(4-chloro-2-methoxy-5-methylphenyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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