PubChemLite - 477313-56-7 (C28H29BrN4O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)OC)C4=CC=C(C=C4)C(C)(C)C)Br

InChI

InChI=1S/C28H29BrN4O2S/c1-18-6-15-24(23(29)16-18)30-25(34)17-36-27-32-31-26(19-7-9-20(10-8-19)28(2,3)4)33(27)21-11-13-22(35-5)14-12-21/h6-16H,17H2,1-5H3,(H,30,34)

InChIKey

JJYCJYITFQSDIY-UHFFFAOYSA-N

Compound name

N-(2-bromo-4-methylphenyl)-2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]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]+	565.12673	222.0
[M+Na]+	587.10867	232.0
[M-H]-	563.11217	233.8
[M+NH4]+	582.15327	229.0
[M+K]+	603.08261	218.0
[M+H-H2O]+	547.11671	218.2
[M+HCOO]-	609.11765	233.4
[M+CH3COO]-	623.13330	247.1
[M+Na-2H]-	585.09412	221.1
[M]+	564.11890	245.6
[M]-	564.12000	245.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.12673

222.0

[M+Na]+

587.10867

232.0

[M-H]-

563.11217

233.8

[M+NH4]+

582.15327

229.0

[M+K]+

603.08261

218.0

[M+H-H2O]+

547.11671

218.2

[M+HCOO]-

609.11765

233.4

[M+CH3COO]-

623.13330

247.1

[M+Na-2H]-

585.09412

221.1

[M]+

564.11890

245.6

[M]-

564.12000

245.6

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

477313-56-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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