CID 29351

2-chlorobenzyl isothiocyanate

Structural Information

Molecular Formula
C8H6ClNS
SMILES
C1=CC=C(C(=C1)CN=C=S)Cl
InChI
InChI=1S/C8H6ClNS/c9-8-4-2-1-3-7(8)5-10-6-11/h1-4H,5H2
InChIKey
RMVDNJDSLXQPAV-UHFFFAOYSA-N
Compound name
1-chloro-2-(isothiocyanatomethyl)benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

108
Patents

182.99095 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.998226 133.5
[M+Na]+ 205.980168 143.4
[M-H]- 181.983674 139.1
[M+NH4]+ 201.024773 155.5
[M+K]+ 221.954108 138.6
[M+H-H2O]+ 165.988210 128.7
[M+HCOO]- 227.989151 151.3
[M+CH3COO]- 242.004801 182.2
[M+Na-2H]- 203.965616 138.4
[M]+ 182.99040142 137.1
[M]- 182.99149858 137.1
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

patents stripe