CID 15160089

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

193
Patents

139.02695 Da
Monoisotopic Mass

0.4
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

literature stripe

Patent stripe

patents stripe