CID 20529970

4-(1-methyl-1h-pyrazol-4-yl)-4-oxobut-2-enoic acid

Structural Information

Molecular Formula
C8H8N2O3
SMILES
CN1C=C(C=N1)C(=O)/C=C/C(=O)O
InChI
InChI=1S/C8H8N2O3/c1-10-5-6(4-9-10)7(11)2-3-8(12)13/h2-5H,1H3,(H,12,13)/b3-2+
InChIKey
ZNNIORXFCDXSQN-NSCUHMNNSA-N
Compound name
(E)-4-(1-methylpyrazol-4-yl)-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.0535 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.060776 136.6
[M+Na]+ 203.042718 145.1
[M-H]- 179.046224 136.5
[M+NH4]+ 198.087323 154.9
[M+K]+ 219.016658 143.3
[M+H-H2O]+ 163.050760 129.9
[M+HCOO]- 225.051701 157.3
[M+CH3COO]- 239.067351 176.8
[M+Na-2H]- 201.028166 139.3
[M]+ 180.05295142 137.2
[M]- 180.05404858 137.2
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

patents stripe