CID 271574

Nsc115163

Structural Information

Molecular Formula
C14H14N2O6S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N(CC(=O)O)C2=CNC(=C2)C(=O)O
InChI
InChI=1S/C14H14N2O6S/c1-9-2-4-11(5-3-9)23(21,22)16(8-13(17)18)10-6-12(14(19)20)15-7-10/h2-7,15H,8H2,1H3,(H,17,18)(H,19,20)
InChIKey
OQIUANBCKLICIC-UHFFFAOYSA-N
Compound name
4-[carboxymethyl-(4-methylphenyl)sulfonylamino]-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.05725 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.06453 173.5
[M+Na]+ 361.04647 179.3
[M-H]- 337.04997 176.8
[M+NH4]+ 356.09107 185.5
[M+K]+ 377.02041 176.4
[M+H-H2O]+ 321.05451 166.7
[M+HCOO]- 383.05545 187.4
[M+CH3COO]- 397.07110 203.5
[M+Na-2H]- 359.03192 173.3
[M]+ 338.05670 175.8
[M]- 338.05780 175.8
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

No patent data available for this compound.