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

48
Patents

139.02695 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.03423 124.8
[M+Na]+ 162.01617 133.6
[M-H]- 138.01967 124.9
[M+NH4]+ 157.06077 145.4
[M+K]+ 177.99011 131.6
[M+H-H2O]+ 122.02421 119.5
[M+HCOO]- 184.02515 146.8
[M+CH3COO]- 198.04080 166.0
[M+Na-2H]- 160.00162 129.3
[M]+ 139.02640 123.6
[M]- 139.02750 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