CID 20221359

2-(pentane-1-sulfonyl)acetic acid

Structural Information

Molecular Formula

C₇H₁₄O₄S

SMILES

CCCCCS(=O)(=O)CC(=O)O

InChI

InChI=1S/C7H14O4S/c1-2-3-4-5-12(10,11)6-7(8)9/h2-6H2,1H3,(H,8,9)

InChIKey

AMINWYUNUZBGNY-UHFFFAOYSA-N

Compound name

2-pentylsulfonylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 92
Patents: 194.06128 Da
Monoisotopic Mass: 1.0
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]+	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

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe