CID 12473

Pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C5H5NO2
SMILES
C1=CNC(=C1)C(=O)O
InChI
InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)
InChIKey
WRHZVMBBRYBTKZ-UHFFFAOYSA-N
Compound name
1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

98
References

14588
Patents

111.03203 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.03931 119.2
[M+Na]+ 134.02125 127.3
[M-H]- 110.02475 119.1
[M+NH4]+ 129.06585 140.7
[M+K]+ 149.99519 125.6
[M+H-H2O]+ 94.029290 113.8
[M+HCOO]- 156.03023 141.1
[M+CH3COO]- 170.04588 160.6
[M+Na-2H]- 132.00670 124.9
[M]+ 111.03148 116.5
[M]- 111.03258 116.5
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