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]+ 356.11758 178.3
[M+Na]+ 378.09952 185.0
[M-H]- 354.10302 182.6
[M+NH4]+ 373.14412 190.3
[M+K]+ 394.07346 179.0
[M+H-H2O]+ 338.10756 169.7
[M+HCOO]- 400.10850 196.5
[M+CH3COO]- 414.12415 187.7
[M+Na-2H]- 376.08497 182.5
[M]+ 355.10975 179.8
[M]- 355.11085 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.