CID 3061163

78772-38-0

Structural Information

Molecular Formula
C16H14ClN5OS
SMILES
C1=CC=C2C(=C1)NC(=N2)CC(=O)NNC(=S)NC3=CC(=CC=C3)Cl
InChI
InChI=1S/C16H14ClN5OS/c17-10-4-3-5-11(8-10)18-16(24)22-21-15(23)9-14-19-12-6-1-2-7-13(12)20-14/h1-8H,9H2,(H,19,20)(H,21,23)(H2,18,22,24)
InChIKey
GCRAPAFQRFYEMT-UHFFFAOYSA-N
Compound name
1-[[2-(1H-benzimidazol-2-yl)acetyl]amino]-3-(3-chlorophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.06076 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.06804 178.0
[M+Na]+ 382.04998 186.1
[M-H]- 358.05348 182.4
[M+NH4]+ 377.09458 190.9
[M+K]+ 398.02392 178.3
[M+H-H2O]+ 342.05802 170.5
[M+HCOO]- 404.05896 191.8
[M+CH3COO]- 418.07461 187.6
[M+Na-2H]- 380.03543 181.9
[M]+ 359.06021 180.1
[M]- 359.06131 180.1
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.