CID 3061165

78772-46-0

Structural Information

Molecular Formula
C16H16ClN5S
SMILES
C1=CC=C2C(=C1)NC(=N2)CCNNC(=S)NC3=CC=CC=C3Cl
InChI
InChI=1S/C16H16ClN5S/c17-11-5-1-2-6-12(11)21-16(23)22-18-10-9-15-19-13-7-3-4-8-14(13)20-15/h1-8,18H,9-10H2,(H,19,20)(H2,21,22,23)
InChIKey
USYCZTOVTXPBEV-UHFFFAOYSA-N
Compound name
1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-(2-chlorophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

345.08148 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.08876 173.9
[M+Na]+ 368.07070 182.3
[M-H]- 344.07420 178.0
[M+NH4]+ 363.11530 187.5
[M+K]+ 384.04464 173.7
[M+H-H2O]+ 328.07874 166.2
[M+HCOO]- 390.07968 188.3
[M+CH3COO]- 404.09533 183.8
[M+Na-2H]- 366.05615 178.8
[M]+ 345.08093 176.0
[M]- 345.08203 176.0
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

patents stripe