CID 4290313

3-(butylsulphonyl)-propanoic acid

Structural Information

Molecular Formula
C7H14O4S
SMILES
CCCCS(=O)(=O)CCC(=O)O
InChI
InChI=1S/C7H14O4S/c1-2-3-5-12(10,11)6-4-7(8)9/h2-6H2,1H3,(H,8,9)
InChIKey
GSHVAQAKBLEIEY-UHFFFAOYSA-N
Compound name
3-butylsulfonylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

194.06128 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.06856 140.4
[M+Na]+ 217.05050 147.3
[M-H]- 193.05400 139.4
[M+NH4]+ 212.09510 159.6
[M+K]+ 233.02444 145.6
[M+H-H2O]+ 177.05854 135.8
[M+HCOO]- 239.05948 155.9
[M+CH3COO]- 253.07513 177.9
[M+Na-2H]- 215.03595 142.8
[M]+ 194.06073 144.8
[M]- 194.06183 144.8
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