CID 7673

Isothiocyanatobenzene

Structural Information

Molecular Formula
C7H5NS
SMILES
C1=CC=C(C=C1)N=C=S
InChI
InChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H
InChIKey
QKFJKGMPGYROCL-UHFFFAOYSA-N
Compound name
isothiocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

379
References

18787
Patents

135.01427 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.02155 122.6
[M+Na]+ 158.00349 131.5
[M-H]- 134.00699 128.2
[M+NH4]+ 153.04809 145.5
[M+K]+ 173.97743 128.8
[M+H-H2O]+ 118.01153 116.9
[M+HCOO]- 180.01247 145.4
[M+CH3COO]- 194.02812 174.2
[M+Na-2H]- 155.98894 129.3
[M]+ 135.01372 123.6
[M]- 135.01482 123.6
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.