CID 2764240

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

Structural Information

Molecular Formula
C8H9NO3
SMILES
CC(=O)C1=CN(C(=C1)C(=O)O)C
InChI
InChI=1S/C8H9NO3/c1-5(10)6-3-7(8(11)12)9(2)4-6/h3-4H,1-2H3,(H,11,12)
InChIKey
FSBYELBMWQLEOB-UHFFFAOYSA-N
Compound name
4-acetyl-1-methylpyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

167.05824 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.06552 132.4
[M+Na]+ 190.04746 141.5
[M-H]- 166.05096 134.1
[M+NH4]+ 185.09206 152.9
[M+K]+ 206.02140 140.3
[M+H-H2O]+ 150.05550 127.0
[M+HCOO]- 212.05644 154.3
[M+CH3COO]- 226.07209 176.7
[M+Na-2H]- 188.03291 134.6
[M]+ 167.05769 133.7
[M]- 167.05879 133.7
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

patents stripe