CID 361843

1h-pyrrole-3,4-dicarboxylic acid

Structural Information

Molecular Formula
C6H5NO4
SMILES
C1=C(C(=CN1)C(=O)O)C(=O)O
InChI
InChI=1S/C6H5NO4/c8-5(9)3-1-7-2-4(3)6(10)11/h1-2,7H,(H,8,9)(H,10,11)
InChIKey
JFVDNCRMBALUKH-UHFFFAOYSA-N
Compound name
1H-pyrrole-3,4-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

217
Patents

155.02185 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.02913 128.5
[M+Na]+ 178.01107 136.5
[M-H]- 154.01457 127.3
[M+NH4]+ 173.05567 147.6
[M+K]+ 193.98501 134.6
[M+H-H2O]+ 138.01911 123.3
[M+HCOO]- 200.02005 148.2
[M+CH3COO]- 214.03570 166.7
[M+Na-2H]- 175.99652 131.3
[M]+ 155.02130 126.3
[M]- 155.02240 126.3
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.