CID 43444434

4-(ethylsulfonyl)butanoic acid

Structural Information

Molecular Formula

C₆H₁₂O₄S

SMILES

CCS(=O)(=O)CCCC(=O)O

InChI

InChI=1S/C6H12O4S/c1-2-11(9,10)5-3-4-6(7)8/h2-5H2,1H3,(H,7,8)

InChIKey

WJFMVSIELVXXJC-UHFFFAOYSA-N

Compound name

4-ethylsulfonylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 180.04562 Da
Monoisotopic Mass: -0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	181.05290	136.0
[M+Na]+	203.03484	143.3
[M-H]-	179.03834	135.1
[M+NH4]+	198.07944	155.6
[M+K]+	219.00878	141.8
[M+H-H2O]+	163.04288	131.5
[M+HCOO]-	225.04382	151.7
[M+CH3COO]-	239.05947	174.9
[M+Na-2H]-	201.02029	138.8
[M]+	180.04507	139.9
[M]-	180.04617	139.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe