CID 2764521

4-oxo-4-(1-(phenylsulfonyl)-1h-pyrrol-3-yl)butanoic acid

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 168.3
[M+Na]+ 330.04067 175.7
[M-H]- 306.04417 172.9
[M+NH4]+ 325.08527 182.8
[M+K]+ 346.01461 172.3
[M+H-H2O]+ 290.04871 161.6
[M+HCOO]- 352.04965 183.8
[M+CH3COO]- 366.06530 196.1
[M+Na-2H]- 328.02612 168.9
[M]+ 307.05090 172.2
[M]- 307.05200 172.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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