CID 12737

Half mustard gas

Structural Information

Molecular Formula
C4H9ClOS
SMILES
C(CSCCCl)O
InChI
InChI=1S/C4H9ClOS/c5-1-3-7-4-2-6/h6H,1-4H2
InChIKey
ZGFPMAMREQRRRB-UHFFFAOYSA-N
Compound name
2-(2-chloroethylsulfanyl)ethanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

50
Patents

140.00627 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.01355 125.2
[M+Na]+ 162.99549 136.2
[M+NH4]+ 158.04009 134.5
[M+K]+ 178.96943 127.8
[M-H]- 138.99899 125.1
[M+Na-2H]- 160.98094 128.9
[M]+ 140.00572 127.4
[M]- 140.00682 127.4
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