CID 3061161

Brn 5624632

Structural Information

Molecular Formula
C17H17N5OS
SMILES
CC1=CC(=CC=C1)NC(=S)NNC(=O)CC2=NC3=CC=CC=C3N2
InChI
InChI=1S/C17H17N5OS/c1-11-5-4-6-12(9-11)18-17(24)22-21-16(23)10-15-19-13-7-2-3-8-14(13)20-15/h2-9H,10H2,1H3,(H,19,20)(H,21,23)(H2,18,22,24)
InChIKey
GYYQPDOVALHNRG-UHFFFAOYSA-N
Compound name
1-[[2-(1H-benzimidazol-2-yl)acetyl]amino]-3-(3-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.1154 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.12268 176.3
[M+Na]+ 362.10462 186.7
[M+NH4]+ 357.14922 182.8
[M+K]+ 378.07856 180.4
[M-H]- 338.10812 180.1
[M+Na-2H]- 360.09007 183.1
[M]+ 339.11485 178.9
[M]- 339.11595 178.9
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.