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]+ 229.985946 143.2
[M+Na]+ 251.967888 152.5
[M-H]- 227.971394 148.3
[M+NH4]+ 247.012493 163.4
[M+K]+ 267.941828 146.0
[M+H-H2O]+ 211.975930 138.1
[M+HCOO]- 273.976871 154.8
[M+CH3COO]- 287.992521 189.9
[M+Na-2H]- 249.953336 145.3
[M]+ 228.97812142 147.6
[M]- 228.97921858 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.