CID 82125042

4-formyl-1-methyl-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C6H6N2O3
SMILES
CN1C=C(C(=N1)C(=O)O)C=O
InChI
InChI=1S/C6H6N2O3/c1-8-2-4(3-9)5(7-8)6(10)11/h2-3H,1H3,(H,10,11)
InChIKey
NJFKLNYSBXLXQG-UHFFFAOYSA-N
Compound name
4-formyl-1-methylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

154.03784 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.04512 127.5
[M+Na]+ 177.02706 137.7
[M-H]- 153.03056 128.1
[M+NH4]+ 172.07166 147.3
[M+K]+ 193.00100 136.5
[M+H-H2O]+ 137.03510 121.4
[M+HCOO]- 199.03604 149.8
[M+CH3COO]- 213.05169 172.6
[M+Na-2H]- 175.01251 131.9
[M]+ 154.03729 129.2
[M]- 154.03839 129.2
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.