PubChemLite - 330838-49-8 (C23H22BrN5OS)

Structural Information

Molecular Formula

SMILES

CC(=C)CN1C(=NN=C1SCC(=O)N/N=C/C=C/C2=CC=CC=C2)C3=CC=C(C=C3)Br

InChI

InChI=1S/C23H22BrN5OS/c1-17(2)15-29-22(19-10-12-20(24)13-11-19)27-28-23(29)31-16-21(30)26-25-14-6-9-18-7-4-3-5-8-18/h3-14H,1,15-16H2,2H3,(H,26,30)/b9-6+,25-14+

InChIKey

VUPKSIPRNIXBRW-HQUXDSKKSA-N

Compound name

2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]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]+	496.08013	200.6
[M+Na]+	518.06207	209.9
[M-H]-	494.06557	210.1
[M+NH4]+	513.10667	210.4
[M+K]+	534.03601	194.4
[M+H-H2O]+	478.07011	196.4
[M+HCOO]-	540.07105	215.9
[M+CH3COO]-	554.08670	236.8
[M+Na-2H]-	516.04752	201.1
[M]+	495.07230	222.1
[M]-	495.07340	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.08013

200.6

[M+Na]+

518.06207

209.9

[M-H]-

494.06557

210.1

[M+NH4]+

513.10667

210.4

[M+K]+

534.03601

194.4

[M+H-H2O]+

478.07011

196.4

[M+HCOO]-

540.07105

215.9

[M+CH3COO]-

554.08670

236.8

[M+Na-2H]-

516.04752

201.1

[M]+

495.07230

222.1

[M]-

495.07340

222.1

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

330838-49-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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