CID 24692632

2-(propane-2-sulfonyl)propanoic acid

Structural Information

Molecular Formula

C₆H₁₂O₄S

SMILES

CC(C)S(=O)(=O)C(C)C(=O)O

InChI

InChI=1S/C6H12O4S/c1-4(2)11(9,10)5(3)6(7)8/h4-5H,1-3H3,(H,7,8)

InChIKey

GMNRCTYVFSEYMB-UHFFFAOYSA-N

Compound name

2-propan-2-ylsulfonylpropanoic 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	134.8
[M+Na]+	203.03484	141.6
[M-H]-	179.03834	134.1
[M+NH4]+	198.07944	154.4
[M+K]+	219.00878	141.2
[M+H-H2O]+	163.04288	130.7
[M+HCOO]-	225.04382	148.5
[M+CH3COO]-	239.05947	176.6
[M+Na-2H]-	201.02029	135.6
[M]+	180.04507	137.6
[M]-	180.04617	137.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe