CID 232162

4-chlorobenzoyl isothiocyanate

Structural Information

Molecular Formula
C8H4ClNOS
SMILES
C1=CC(=CC=C1C(=O)N=C=S)Cl
InChI
InChI=1S/C8H4ClNOS/c9-7-3-1-6(2-4-7)8(11)10-5-12/h1-4H
InChIKey
OTZBZZNWOAIAEN-UHFFFAOYSA-N
Compound name
4-chlorobenzoyl isothiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

116
Patents

196.97021 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.97749 136.4
[M+Na]+ 219.95943 146.3
[M-H]- 195.96293 142.2
[M+NH4]+ 215.00403 157.7
[M+K]+ 235.93337 141.7
[M+H-H2O]+ 179.96747 131.6
[M+HCOO]- 241.96841 153.7
[M+CH3COO]- 255.98406 183.4
[M+Na-2H]- 217.94488 140.3
[M]+ 196.96966 140.1
[M]- 196.97076 140.1
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