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

literature stripe

Patent stripe

patents stripe