CID 3417815

Pyrrole-1-carboxylate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

4
References

2918
Patents

111.03203 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.039306 118.5
[M+Na]+ 134.021248 127.1
[M-H]- 110.024754 119.9
[M+NH4]+ 129.065853 140.9
[M+K]+ 149.995188 126.4
[M+H-H2O]+ 94.029290 113.0
[M+HCOO]- 156.030231 142.0
[M+CH3COO]- 170.045881 162.6
[M+Na-2H]- 132.006696 124.7
[M]+ 111.03148142 117.7
[M]- 111.03257858 117.7
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.