CID 96152

2082-64-6

Structural Information

Molecular Formula
C8H6ClNS
SMILES
C1=CC(=CC=C1CSC#N)Cl
InChI
InChI=1S/C8H6ClNS/c9-8-3-1-7(2-4-8)5-11-6-10/h1-4H,5H2
InChIKey
LCVXZQSGKZLSOR-UHFFFAOYSA-N
Compound name
(4-chlorophenyl)methyl thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

182.99095 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.998226 137.8
[M+Na]+ 205.980168 150.0
[M-H]- 181.983674 142.3
[M+NH4]+ 201.024773 157.7
[M+K]+ 221.954108 145.0
[M+H-H2O]+ 165.988210 127.3
[M+HCOO]- 227.989151 150.1
[M+CH3COO]- 242.004801 190.9
[M+Na-2H]- 203.965616 141.8
[M]+ 182.99040142 136.6
[M]- 182.99149858 136.6
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

patents stripe