CID 4962567

38752-40-8

Structural Information

Molecular Formula
C9H8ClNS2
SMILES
C1=CC(=CC=C1SCCN=C=S)Cl
InChI
InChI=1S/C9H8ClNS2/c10-8-1-3-9(4-2-8)13-6-5-11-7-12/h1-4H,5-6H2
InChIKey
YATNGQRBSUHSAB-UHFFFAOYSA-N
Compound name
1-chloro-4-(2-isothiocyanatoethylsulfanyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.97867 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.98595 143.2
[M+Na]+ 251.96789 152.5
[M-H]- 227.97139 148.3
[M+NH4]+ 247.01249 163.4
[M+K]+ 267.94183 146.0
[M+H-H2O]+ 211.97593 138.1
[M+HCOO]- 273.97687 154.8
[M+CH3COO]- 287.99252 189.9
[M+Na-2H]- 249.95334 145.3
[M]+ 228.97812 147.6
[M]- 228.97922 147.6
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

No patent data available for this compound.