CID 3005911

3-chloro-n-(4-cyclohexylphenyl)benzenecarbothioamide

Structural Information

Molecular Formula
C19H20ClNS
SMILES
C1CCC(CC1)C2=CC=C(C=C2)NC(=S)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C19H20ClNS/c20-17-8-4-7-16(13-17)19(22)21-18-11-9-15(10-12-18)14-5-2-1-3-6-14/h4,7-14H,1-3,5-6H2,(H,21,22)
InChIKey
ZMAOTPWAWJTILA-UHFFFAOYSA-N
Compound name
3-chloro-N-(4-cyclohexylphenyl)benzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

329.1005 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.10778 175.3
[M+Na]+ 352.08972 180.3
[M-H]- 328.09322 183.8
[M+NH4]+ 347.13432 189.9
[M+K]+ 368.06366 172.6
[M+H-H2O]+ 312.09776 167.7
[M+HCOO]- 374.09870 185.8
[M+CH3COO]- 388.11435 184.9
[M+Na-2H]- 350.07517 175.1
[M]+ 329.09995 172.6
[M]- 329.10105 172.6
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.