CID 34179172

5-methyl-1h-pyrrole-3-carboxylic acid

Structural Information

Molecular Formula
C6H7NO2
SMILES
CC1=CC(=CN1)C(=O)O
InChI
InChI=1S/C6H7NO2/c1-4-2-5(3-7-4)6(8)9/h2-3,7H,1H3,(H,8,9)
InChIKey
COMZOQAWNKVQEZ-UHFFFAOYSA-N
Compound name
5-methyl-1H-pyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

72
Patents

125.047676 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.054952 123.2
[M+Na]+ 148.036894 131.8
[M-H]- 124.040400 123.3
[M+NH4]+ 143.081499 144.6
[M+K]+ 164.010834 129.9
[M+H-H2O]+ 108.044936 118.0
[M+HCOO]- 170.045877 144.8
[M+CH3COO]- 184.061527 164.8
[M+Na-2H]- 146.022342 127.7
[M]+ 125.04712742 121.3
[M]- 125.04822458 121.3
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