PubChemLite - 539811-51-3 (C28H30N4OS2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)SCC2=NN=C(N2C3=CC=CC(=C3)C)SCC(=O)N(C4=CC=CC=C4)C(C)C

InChI

InChI=1S/C28H30N4OS2/c1-20(2)31(23-10-6-5-7-11-23)27(33)19-35-28-30-29-26(18-34-25-15-13-21(3)14-16-25)32(28)24-12-8-9-22(4)17-24/h5-17,20H,18-19H2,1-4H3

InChIKey

HQGVGTDPXPNITA-UHFFFAOYSA-N

Compound name

2-[[4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide

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]+	503.19338	219.3
[M+Na]+	525.17532	225.8
[M-H]-	501.17882	229.1
[M+NH4]+	520.21992	225.0
[M+K]+	541.14926	217.7
[M+H-H2O]+	485.18336	208.6
[M+HCOO]-	547.18430	228.4
[M+CH3COO]-	561.19995	226.2
[M+Na-2H]-	523.16077	214.5
[M]+	502.18555	225.0
[M]-	502.18665	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.19338

219.3

[M+Na]+

525.17532

225.8

[M-H]-

501.17882

229.1

[M+NH4]+

520.21992

225.0

[M+K]+

541.14926

217.7

[M+H-H2O]+

485.18336

208.6

[M+HCOO]-

547.18430

228.4

[M+CH3COO]-

561.19995

226.2

[M+Na-2H]-

523.16077

214.5

[M]+

502.18555

225.0

[M]-

502.18665

225.0

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

539811-51-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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