CID 6536764

2-[(2-chlorophenyl)methyl]-3-(cyclopentylideneamino)isothiourea

Structural Information

Molecular Formula
C13H16ClN3S
SMILES
C1CCC(=N/N=C(/N)\SCC2=CC=CC=C2Cl)C1
InChI
InChI=1S/C13H16ClN3S/c14-12-8-4-1-5-10(12)9-18-13(15)17-16-11-6-2-3-7-11/h1,4-5,8H,2-3,6-7,9H2,(H2,15,17)
InChIKey
YZERSIFOLYJWIV-UHFFFAOYSA-N
Compound name
(2-chlorophenyl)methyl N'-(cyclopentylideneamino)carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

281.07535 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.08263 166.0
[M+Na]+ 304.06457 171.8
[M-H]- 280.06807 174.3
[M+NH4]+ 299.10917 185.1
[M+K]+ 320.03851 166.5
[M+H-H2O]+ 264.07261 158.8
[M+HCOO]- 326.07355 183.5
[M+CH3COO]- 340.08920 204.5
[M+Na-2H]- 302.05002 166.0
[M]+ 281.07480 165.8
[M]- 281.07590 165.8
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

No patent data available for this compound.