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

71
Patents

265.0409 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.04818 156.9
[M+Na]+ 288.03012 166.5
[M-H]- 264.03362 162.2
[M+NH4]+ 283.07472 173.8
[M+K]+ 304.00406 162.8
[M+H-H2O]+ 248.03816 150.8
[M+HCOO]- 310.03910 173.7
[M+CH3COO]- 324.05475 189.1
[M+Na-2H]- 286.01557 158.6
[M]+ 265.04035 160.4
[M]- 265.04145 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