CID 816754

N-(4-chlorophenyl)benzenecarbothioamide

Structural Information

Molecular Formula
C13H10ClNS
SMILES
C1=CC=C(C=C1)C(=S)NC2=CC=C(C=C2)Cl
InChI
InChI=1S/C13H10ClNS/c14-11-6-8-12(9-7-11)15-13(16)10-4-2-1-3-5-10/h1-9H,(H,15,16)
InChIKey
QTQYTNZDYLXLPM-UHFFFAOYSA-N
Compound name
N-(4-chlorophenyl)benzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

247.02225 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.02953 151.0
[M+Na]+ 270.01147 159.4
[M-H]- 246.01497 157.9
[M+NH4]+ 265.05607 169.4
[M+K]+ 285.98541 152.8
[M+H-H2O]+ 230.01951 145.0
[M+HCOO]- 292.02045 166.2
[M+CH3COO]- 306.03610 163.5
[M+Na-2H]- 267.99692 154.7
[M]+ 247.02170 152.4
[M]- 247.02280 152.4
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