CID 72125033

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

Structural Information

Molecular Formula
C6H6N2O3
SMILES
C1=C(NC=C1C(=O)N)C(=O)O
InChI
InChI=1S/C6H6N2O3/c7-5(9)3-1-4(6(10)11)8-2-3/h1-2,8H,(H2,7,9)(H,10,11)
InChIKey
VNYDKAIREOKTED-UHFFFAOYSA-N
Compound name
4-carbamoyl-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

154.03784 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.045116 129.5
[M+Na]+ 177.027058 137.0
[M-H]- 153.030564 129.2
[M+NH4]+ 172.071663 148.7
[M+K]+ 193.000998 135.1
[M+H-H2O]+ 137.035100 123.6
[M+HCOO]- 199.036041 150.8
[M+CH3COO]- 213.051691 171.4
[M+Na-2H]- 175.012506 132.0
[M]+ 154.03729142 125.8
[M]- 154.03838858 125.8
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

No patent data available for this compound.