CID 11116251

5-acetyl-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C7H7NO3
SMILES
CC(=O)C1=CC=C(N1)C(=O)O
InChI
InChI=1S/C7H7NO3/c1-4(9)5-2-3-6(8-5)7(10)11/h2-3,8H,1H3,(H,10,11)
InChIKey
YRMBXPFUGHFOKT-UHFFFAOYSA-N
Compound name
5-acetyl-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

153.04259 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.049866 129.7
[M+Na]+ 176.031808 137.8
[M-H]- 152.035314 129.8
[M+NH4]+ 171.076413 149.7
[M+K]+ 192.005748 136.0
[M+H-H2O]+ 136.039850 124.3
[M+HCOO]- 198.040791 150.3
[M+CH3COO]- 212.056441 170.0
[M+Na-2H]- 174.017256 132.4
[M]+ 153.04204142 128.2
[M]- 153.04313858 128.2
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