CID 2790

Clobenpropit

Structural Information

Molecular Formula
C14H17ClN4S
SMILES
C1=CC(=CC=C1CN=C(N)SCCCC2=CN=CN2)Cl
InChI
InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19)
InChIKey
UCAIEVHKDLMIFL-UHFFFAOYSA-N
Compound name
3-(1H-imidazol-5-yl)propyl N'-[(4-chlorophenyl)methyl]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

205
References

3638
Patents

308.08624 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.09352 170.0
[M+Na]+ 331.07546 180.9
[M+NH4]+ 326.12006 177.6
[M+K]+ 347.04940 173.1
[M-H]- 307.07896 173.5
[M+Na-2H]- 329.06091 176.5
[M]+ 308.08569 173.0
[M]- 308.08679 173.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe