CID 19412

3-chlorobenzyl isothiocyanate

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

1
References

75
Patents

182.99095 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.99823 133.5
[M+Na]+ 205.98017 143.4
[M-H]- 181.98367 139.1
[M+NH4]+ 201.02477 155.5
[M+K]+ 221.95411 138.6
[M+H-H2O]+ 165.98821 128.7
[M+HCOO]- 227.98915 151.3
[M+CH3COO]- 242.00480 182.2
[M+Na-2H]- 203.96562 138.4
[M]+ 182.99040 137.1
[M]- 182.99150 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

literature stripe

Patent stripe

patents stripe