CID 19623309

1-methyl-1h-pyrazole-4,5-dicarboxylic acid

Structural Information

Molecular Formula
C6H6N2O4
SMILES
CN1C(=C(C=N1)C(=O)O)C(=O)O
InChI
InChI=1S/C6H6N2O4/c1-8-4(6(11)12)3(2-7-8)5(9)10/h2H,1H3,(H,9,10)(H,11,12)
InChIKey
JOJAUJFFLWQSGY-UHFFFAOYSA-N
Compound name
2-methylpyrazole-3,4-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

113
Patents

170.03276 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.04004 133.6
[M+Na]+ 193.02198 142.7
[M+NH4]+ 188.06658 138.4
[M+K]+ 208.99592 142.7
[M-H]- 169.02548 130.4
[M+Na-2H]- 191.00743 135.7
[M]+ 170.03221 133.4
[M]- 170.03331 133.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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