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

42
Patents

153.04259 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.04987 131.1
[M+Na]+ 176.03181 140.4
[M+NH4]+ 171.07641 137.2
[M+K]+ 192.00575 139.2
[M-H]- 152.03531 129.3
[M+Na-2H]- 174.01726 134.1
[M]+ 153.04204 131.4
[M]- 153.04314 131.4
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