CID 82416715

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

Structural Information

Molecular Formula
C6H6N2O3
SMILES
CN1C(=C(C=N1)C(=O)O)C=O
InChI
InChI=1S/C6H6N2O3/c1-8-5(3-9)4(2-7-8)6(10)11/h2-3H,1H3,(H,10,11)
InChIKey
QWELNTQUYLGXCZ-UHFFFAOYSA-N
Compound name
5-formyl-1-methylpyrazole-4-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]+ 155.045116 127.5
[M+Na]+ 177.027058 137.7
[M-H]- 153.030564 128.1
[M+NH4]+ 172.071663 147.3
[M+K]+ 193.000998 136.5
[M+H-H2O]+ 137.035100 121.4
[M+HCOO]- 199.036041 149.8
[M+CH3COO]- 213.051691 172.6
[M+Na-2H]- 175.012506 131.9
[M]+ 154.03729142 129.2
[M]- 154.03838858 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.