CID 75449

3-chlorophenyl isothiocyanate

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

643
Patents

168.9753 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.98258 131.2
[M+Na]+ 191.96452 145.6
[M+NH4]+ 187.00912 141.7
[M+K]+ 207.93846 135.1
[M-H]- 167.96802 135.3
[M+Na-2H]- 189.94997 139.5
[M]+ 168.97475 135.3
[M]- 168.97585 135.3
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