CID 7131107

2,5-dimethyl-1-[(4-sulfamoylphenyl)methyl]-1h-pyrrole-3-carboxylic acid

Structural Information

Molecular Formula
C14H16N2O4S
SMILES
CC1=CC(=C(N1CC2=CC=C(C=C2)S(=O)(=O)N)C)C(=O)O
InChI
InChI=1S/C14H16N2O4S/c1-9-7-13(14(17)18)10(2)16(9)8-11-3-5-12(6-4-11)21(15,19)20/h3-7H,8H2,1-2H3,(H,17,18)(H2,15,19,20)
InChIKey
IQLLNIKUNMMXRV-UHFFFAOYSA-N
Compound name
2,5-dimethyl-1-[(4-sulfamoylphenyl)methyl]pyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

308.08307 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.09035 169.3
[M+Na]+ 331.07229 178.4
[M-H]- 307.07579 174.2
[M+NH4]+ 326.11689 184.2
[M+K]+ 347.04623 174.0
[M+H-H2O]+ 291.08033 162.8
[M+HCOO]- 353.08127 185.5
[M+CH3COO]- 367.09692 202.2
[M+Na-2H]- 329.05774 168.5
[M]+ 308.08252 172.4
[M]- 308.08362 172.4
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.