CID 3061784

Brn 5625672

Structural Information

Molecular Formula
C17H17ClN4OS
SMILES
CNC(=S)NCCN1C2=C(C=C(C=C2)Cl)N(C1=O)C3=CC=CC=C3
InChI
InChI=1S/C17H17ClN4OS/c1-19-16(24)20-9-10-21-14-8-7-12(18)11-15(14)22(17(21)23)13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H2,19,20,24)
InChIKey
BMHGNORTXTYSRL-UHFFFAOYSA-N
Compound name
1-[2-(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)ethyl]-3-methylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.08115 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.08843 182.4
[M+Na]+ 383.07037 193.3
[M-H]- 359.07387 188.5
[M+NH4]+ 378.11497 196.8
[M+K]+ 399.04431 185.3
[M+H-H2O]+ 343.07841 174.7
[M+HCOO]- 405.07935 197.1
[M+CH3COO]- 419.09500 193.3
[M+Na-2H]- 381.05582 184.4
[M]+ 360.08060 188.6
[M]- 360.08170 188.6
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.