CID 17925840

5-formyl-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C5H4N2O3
SMILES
C1=C(NN=C1C(=O)O)C=O
InChI
InChI=1S/C5H4N2O3/c8-2-3-1-4(5(9)10)7-6-3/h1-2H,(H,6,7)(H,9,10)
InChIKey
JPBGDPHHWRAINS-UHFFFAOYSA-N
Compound name
5-formyl-1H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

140.02219 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.02947 124.5
[M+Na]+ 163.01141 133.7
[M-H]- 139.01491 123.4
[M+NH4]+ 158.05601 143.7
[M+K]+ 178.98535 131.9
[M+H-H2O]+ 123.01945 118.4
[M+HCOO]- 185.02039 145.5
[M+CH3COO]- 199.03604 165.8
[M+Na-2H]- 160.99686 129.5
[M]+ 140.02164 123.5
[M]- 140.02274 123.5
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