CID 2734824

2-chlorothiobenzamide

Structural Information

Molecular Formula
C7H6ClNS
SMILES
C1=CC=C(C(=C1)C(=S)N)Cl
InChI
InChI=1S/C7H6ClNS/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H2,9,10)
InChIKey
FLQYOORLPNYQEV-UHFFFAOYSA-N
Compound name
2-chlorobenzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

167
Patents

170.99095 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.99823 130.4
[M+Na]+ 193.98017 139.7
[M-H]- 169.98367 134.2
[M+NH4]+ 189.02477 151.9
[M+K]+ 209.95411 134.7
[M+H-H2O]+ 153.98821 126.2
[M+HCOO]- 215.98915 145.2
[M+CH3COO]- 230.00480 178.2
[M+Na-2H]- 191.96562 133.3
[M]+ 170.99040 130.9
[M]- 170.99150 130.9
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