CID 150884

1125-32-2

Structural Information

Molecular Formula
C6H5NO4
SMILES
C1=CNC(=C1C(=O)O)C(=O)O
InChI
InChI=1S/C6H5NO4/c8-5(9)3-1-2-7-4(3)6(10)11/h1-2,7H,(H,8,9)(H,10,11)
InChIKey
OEUSNWDYXDEXDR-UHFFFAOYSA-N
Compound name
1H-pyrrole-2,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

1120
Patents

155.02185 Da
Monoisotopic Mass

0.1
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

literature stripe

Patent stripe

patents stripe