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

121
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.