CID 82413947

4-acetyl-3-methyl-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C8H9NO3
SMILES
CC1=C(NC=C1C(=O)C)C(=O)O
InChI
InChI=1S/C8H9NO3/c1-4-6(5(2)10)3-9-7(4)8(11)12/h3,9H,1-2H3,(H,11,12)
InChIKey
LJNQNYZGQIZQBD-UHFFFAOYSA-N
Compound name
4-acetyl-3-methyl-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

167.05824 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.06552 133.4
[M+Na]+ 190.04746 142.1
[M-H]- 166.05096 133.8
[M+NH4]+ 185.09206 153.2
[M+K]+ 206.02140 140.1
[M+H-H2O]+ 150.05550 128.3
[M+HCOO]- 212.05644 153.8
[M+CH3COO]- 226.07209 174.2
[M+Na-2H]- 188.03291 135.1
[M]+ 167.05769 132.8
[M]- 167.05879 132.8
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.