CID 12921440

3-(methylthio)propionyl chloride

Structural Information

Molecular Formula
C4H7ClOS
SMILES
CSCCC(=O)Cl
InChI
InChI=1S/C4H7ClOS/c1-7-3-2-4(5)6/h2-3H2,1H3
InChIKey
NRHMXMBVLXSSAX-UHFFFAOYSA-N
Compound name
3-methylsulfanylpropanoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

413
Patents

137.99062 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.99790 122.7
[M+Na]+ 160.97984 131.4
[M-H]- 136.98334 123.6
[M+NH4]+ 156.02444 145.9
[M+K]+ 176.95378 129.0
[M+H-H2O]+ 120.98788 119.5
[M+HCOO]- 182.98882 136.5
[M+CH3COO]- 197.00447 170.9
[M+Na-2H]- 158.96529 125.7
[M]+ 137.99007 127.0
[M]- 137.99117 127.0
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