CID 13780813

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

Structural Information

Molecular Formula
C6H5NO3
SMILES
C1=C(NC=C1C=O)C(=O)O
InChI
InChI=1S/C6H5NO3/c8-3-4-1-5(6(9)10)7-2-4/h1-3,7H,(H,9,10)
InChIKey
IGQGTSFYIOGZRK-UHFFFAOYSA-N
Compound name
4-formyl-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

139.02695 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.034226 124.8
[M+Na]+ 162.016168 133.6
[M-H]- 138.019674 124.9
[M+NH4]+ 157.060773 145.4
[M+K]+ 177.990108 131.6
[M+H-H2O]+ 122.024210 119.5
[M+HCOO]- 184.025151 146.8
[M+CH3COO]- 198.040801 166.0
[M+Na-2H]- 160.001616 129.3
[M]+ 139.02640142 123.6
[M]- 139.02749858 123.6
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