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
9
Annotation Hits

2004
References

22178
Patents

157.97238 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.979656 125.8
[M+Na]+ 180.961598 134.7
[M-H]- 156.965104 126.0
[M+NH4]+ 176.006203 148.6
[M+K]+ 196.935538 130.6
[M+H-H2O]+ 140.969640 123.5
[M+HCOO]- 202.970581 135.1
[M+CH3COO]- 216.986231 174.2
[M+Na-2H]- 178.947046 129.1
[M]+ 157.97183142 130.5
[M]- 157.97292858 130.5
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