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

44
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 129.7
[M+Na]+ 176.03181 137.8
[M-H]- 152.03531 129.8
[M+NH4]+ 171.07641 149.7
[M+K]+ 192.00575 136.0
[M+H-H2O]+ 136.03985 124.3
[M+HCOO]- 198.04079 150.3
[M+CH3COO]- 212.05644 170.0
[M+Na-2H]- 174.01726 132.4
[M]+ 153.04204 128.2
[M]- 153.04314 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