PubChemLite - 538337-11-0 (C30H25BrN4O3S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CN2C(=NN=C2SCC(=O)NC3=CC=C(C=C3)OC4=CC=CC=C4)COC5=CC=C(C=C5)Br

InChI

InChI=1S/C30H25BrN4O3S/c31-23-11-15-25(16-12-23)37-20-28-33-34-30(35(28)19-22-7-3-1-4-8-22)39-21-29(36)32-24-13-17-27(18-14-24)38-26-9-5-2-6-10-26/h1-18H,19-21H2,(H,32,36)

InChIKey

JPESICLSWAXZLZ-UHFFFAOYSA-N

Compound name

2-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)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]+	601.09035	223.5
[M+Na]+	623.07229	231.3
[M-H]-	599.07579	236.9
[M+NH4]+	618.11689	227.6
[M+K]+	639.04623	217.7
[M+H-H2O]+	583.08033	218.6
[M+HCOO]-	645.08127	237.1
[M+CH3COO]-	659.09692	231.7
[M+Na-2H]-	621.05774	224.6
[M]+	600.08252	245.7
[M]-	600.08362	245.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.09035

223.5

[M+Na]+

623.07229

231.3

[M-H]-

599.07579

236.9

[M+NH4]+

618.11689

227.6

[M+K]+

639.04623

217.7

[M+H-H2O]+

583.08033

218.6

[M+HCOO]-

645.08127

237.1

[M+CH3COO]-

659.09692

231.7

[M+Na-2H]-

621.05774

224.6

[M]+

600.08252

245.7

[M]-

600.08362

245.7

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

538337-11-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe