CID 10154054

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

Structural Information

Molecular Formula
C6H7NO2
SMILES
CN1C=CC(=C1)C(=O)O
InChI
InChI=1S/C6H7NO2/c1-7-3-2-5(4-7)6(8)9/h2-4H,1H3,(H,8,9)
InChIKey
OONDRKVHFCQDCG-UHFFFAOYSA-N
Compound name
1-methylpyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

356
Patents

125.047676 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.054952 122.2
[M+Na]+ 148.036894 131.3
[M-H]- 124.040400 123.8
[M+NH4]+ 143.081499 144.4
[M+K]+ 164.010834 130.3
[M+H-H2O]+ 108.044936 116.9
[M+HCOO]- 170.045877 145.3
[M+CH3COO]- 184.061527 167.4
[M+Na-2H]- 146.022342 127.3
[M]+ 125.04712742 122.2
[M]- 125.04822458 122.2
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

patents stripe