CID 286723

2-chlorobenzyl thiocyanate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

72
Patents

182.99095 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.99823 137.8
[M+Na]+ 205.98017 150.0
[M-H]- 181.98367 142.3
[M+NH4]+ 201.02477 157.7
[M+K]+ 221.95411 145.0
[M+H-H2O]+ 165.98821 127.3
[M+HCOO]- 227.98915 150.1
[M+CH3COO]- 242.00480 190.9
[M+Na-2H]- 203.96562 141.8
[M]+ 182.99040 136.6
[M]- 182.99150 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

literature stripe

Patent stripe

patents stripe