CID 3061162

1h-benzimidazole-2-acetic acid, 2-(((2-methoxyphenyl)amino)thioxomethyl)hydrazide

Structural Information

Molecular Formula
C17H17N5O2S
SMILES
COC1=CC=CC=C1NC(=S)NNC(=O)CC2=NC3=CC=CC=C3N2
InChI
InChI=1S/C17H17N5O2S/c1-24-14-9-5-4-8-13(14)20-17(25)22-21-16(23)10-15-18-11-6-2-3-7-12(11)19-15/h2-9H,10H2,1H3,(H,18,19)(H,21,23)(H2,20,22,25)
InChIKey
RKHNJHWCRMLYIO-UHFFFAOYSA-N
Compound name
1-[[2-(1H-benzimidazol-2-yl)acetyl]amino]-3-(2-methoxyphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.1103 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.117576 178.3
[M+Na]+ 378.099518 185.0
[M-H]- 354.103024 182.6
[M+NH4]+ 373.144123 190.3
[M+K]+ 394.073458 179.0
[M+H-H2O]+ 338.107560 169.7
[M+HCOO]- 400.108501 196.5
[M+CH3COO]- 414.124151 187.7
[M+Na-2H]- 376.084966 182.5
[M]+ 355.10975142 179.8
[M]- 355.11084858 179.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.