CID 59986982

837425-55-5

Structural Information

Molecular Formula

C₉H₁₃NO₄S

SMILES

CC1=C(C(=CN1)CCC(=O)O)S(=O)(=O)C

InChI

InChI=1S/C9H13NO4S/c1-6-9(15(2,13)14)7(5-10-6)3-4-8(11)12/h5,10H,3-4H2,1-2H3,(H,11,12)

InChIKey

WKTRZQNXIMWUQU-UHFFFAOYSA-N

Compound name

3-(5-methyl-4-methylsulfonyl-1H-pyrrol-3-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 231.05653 Da
Monoisotopic Mass: 0.1
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]+	232.06381	149.5
[M+Na]+	254.04575	158.3
[M-H]-	230.04925	149.8
[M+NH4]+	249.09035	167.3
[M+K]+	270.01969	155.0
[M+H-H2O]+	214.05379	144.5
[M+HCOO]-	276.05473	164.0
[M+CH3COO]-	290.07038	181.9
[M+Na-2H]-	252.03120	149.7
[M]+	231.05598	152.3
[M]-	231.05708	152.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe