CID 2764521

81454-02-6

Structural Information

Molecular Formula
C14H13NO5S
SMILES
C1=CC=C(C=C1)S(=O)(=O)N2C=CC(=C2)C(=O)CCC(=O)O
InChI
InChI=1S/C14H13NO5S/c16-13(6-7-14(17)18)11-8-9-15(10-11)21(19,20)12-4-2-1-3-5-12/h1-5,8-10H,6-7H2,(H,17,18)
InChIKey
VNZRUVRYEKLZAR-UHFFFAOYSA-N
Compound name
4-[1-(benzenesulfonyl)pyrrol-3-yl]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.05145 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.05873 167.8
[M+Na]+ 330.04067 177.2
[M+NH4]+ 325.08527 172.7
[M+K]+ 346.01461 173.8
[M-H]- 306.04417 167.2
[M+Na-2H]- 328.02612 172.2
[M]+ 307.05090 169.1
[M]- 307.05200 169.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.