CID 10461

Mustard gas

Structural Information

Molecular Formula
C4H8Cl2S
SMILES
C(CCl)SCCCl
InChI
InChI=1S/C4H8Cl2S/c5-1-3-7-4-2-6/h1-4H2
InChIKey
QKSKPIVNLNLAAV-UHFFFAOYSA-N
Compound name
1-chloro-2-(2-chloroethylsulfanyl)ethane
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

1993
References

17424
Patents

157.97238 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.97966 128.9
[M+Na]+ 180.96160 141.3
[M+NH4]+ 176.00620 139.0
[M+K]+ 196.93554 131.5
[M-H]- 156.96510 129.7
[M+Na-2H]- 178.94705 133.5
[M]+ 157.97183 131.9
[M]- 157.97293 131.9
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