CID 16480

4-chlorophenyl isothiocyanate

Structural Information

Molecular Formula
C7H4ClNS
SMILES
C1=CC(=CC=C1N=C=S)Cl
InChI
InChI=1S/C7H4ClNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChIKey
MZZVFXMTZTVUFO-UHFFFAOYSA-N
Compound name
1-chloro-4-isothiocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

1377
Patents

168.9753 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.98258 129.0
[M+Na]+ 191.96452 139.3
[M-H]- 167.96802 134.8
[M+NH4]+ 187.00912 151.5
[M+K]+ 207.93846 134.7
[M+H-H2O]+ 151.97256 124.4
[M+HCOO]- 213.97350 147.1
[M+CH3COO]- 227.98915 179.1
[M+Na-2H]- 189.94997 134.4
[M]+ 168.97475 132.1
[M]- 168.97585 132.2
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