CID 2724693

1-(4-methylbenzenesulfonyl)-1h-pyrrole-3-carboxylic acid

Structural Information

Molecular Formula
C12H11NO4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C=CC(=C2)C(=O)O
InChI
InChI=1S/C12H11NO4S/c1-9-2-4-11(5-3-9)18(16,17)13-7-6-10(8-13)12(14)15/h2-8H,1H3,(H,14,15)
InChIKey
UYHPMGMXSFLPOF-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)sulfonylpyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

81
Patents

265.0409 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.048176 156.9
[M+Na]+ 288.030118 166.5
[M-H]- 264.033624 162.2
[M+NH4]+ 283.074723 173.8
[M+K]+ 304.004058 162.8
[M+H-H2O]+ 248.038160 150.8
[M+HCOO]- 310.039101 173.7
[M+CH3COO]- 324.054751 189.1
[M+Na-2H]- 286.015566 158.6
[M]+ 265.04035142 160.4
[M]- 265.04144858 160.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe