CID 18981220

4-(2-chloroethylsulfonyl)butyric acid

Structural Information

Molecular Formula
C6H11ClO4S
SMILES
C(CC(=O)O)CS(=O)(=O)CCCl
InChI
InChI=1S/C6H11ClO4S/c7-3-5-12(10,11)4-1-2-6(8)9/h1-5H2,(H,8,9)
InChIKey
XOPHFHGOBYWODX-UHFFFAOYSA-N
Compound name
4-(2-chloroethylsulfonyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

214.00665 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.013926 140.3
[M+Na]+ 236.995868 148.2
[M-H]- 212.999374 139.6
[M+NH4]+ 232.040473 159.5
[M+K]+ 252.969808 144.8
[M+H-H2O]+ 197.003910 137.0
[M+HCOO]- 259.004851 151.7
[M+CH3COO]- 273.020501 178.7
[M+Na-2H]- 234.981316 142.9
[M]+ 214.00610142 145.9
[M]- 214.00719858 145.9
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

patents stripe