CID 5302379

2-(butane-1-sulfonyl)acetic acid

Structural Information

Molecular Formula

C₆H₁₂O₄S

SMILES

CCCCS(=O)(=O)CC(=O)O

InChI

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

InChIKey

BUEVTXQZLGSQGC-UHFFFAOYSA-N

Compound name

2-butylsulfonylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 180.04562 Da
Monoisotopic Mass: 0.4
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	139.0
[M+Na]+	203.03484	146.8
[M+NH4]+	198.07944	144.8
[M+K]+	219.00878	141.9
[M-H]-	179.03834	135.5
[M+Na-2H]-	201.02029	139.7
[M]+	180.04507	139.2
[M]-	180.04617	139.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe