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

18861
Patents

135.01427 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.021546 122.6
[M+Na]+ 158.003488 131.5
[M-H]- 134.006994 128.2
[M+NH4]+ 153.048093 145.5
[M+K]+ 173.977428 128.8
[M+H-H2O]+ 118.011530 116.9
[M+HCOO]- 180.012471 145.4
[M+CH3COO]- 194.028121 174.2
[M+Na-2H]- 155.988936 129.3
[M]+ 135.01372142 123.6
[M]- 135.01481858 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

literature stripe

Patent stripe

patents stripe