CID 2765981

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

153.04259 Da
Monoisotopic Mass

0.3
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

No literature data available for this compound.

Patent stripe

patents stripe