CID 12563617

1-methyl-1h-pyrazole-3,5-dicarboxylic acid dimethyl ester

Structural Information

Molecular Formula
C8H10N2O4
SMILES
CN1C(=CC(=N1)C(=O)OC)C(=O)OC
InChI
InChI=1S/C8H10N2O4/c1-10-6(8(12)14-3)4-5(9-10)7(11)13-2/h4H,1-3H3
InChIKey
WGTJNBANTMXQHD-UHFFFAOYSA-N
Compound name
dimethyl 1-methylpyrazole-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

198.06406 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.07134 138.8
[M+Na]+ 221.05328 148.3
[M-H]- 197.05678 140.6
[M+NH4]+ 216.09788 157.5
[M+K]+ 237.02722 148.6
[M+H-H2O]+ 181.06132 132.1
[M+HCOO]- 243.06226 161.2
[M+CH3COO]- 257.07791 182.9
[M+Na-2H]- 219.03873 141.6
[M]+ 198.06351 143.8
[M]- 198.06461 143.8
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