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]+ 309.090346 169.3
[M+Na]+ 331.072288 178.4
[M-H]- 307.075794 174.2
[M+NH4]+ 326.116893 184.2
[M+K]+ 347.046228 174.0
[M+H-H2O]+ 291.080330 162.8
[M+HCOO]- 353.081271 185.5
[M+CH3COO]- 367.096921 202.2
[M+Na-2H]- 329.057736 168.5
[M]+ 308.08252142 172.4
[M]- 308.08361858 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.