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

4
Patents

180.0535 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.06078 138.6
[M+Na]+ 203.04272 148.0
[M+NH4]+ 198.08732 143.8
[M+K]+ 219.01666 146.4
[M-H]- 179.04622 136.1
[M+Na-2H]- 201.02817 141.4
[M]+ 180.05295 138.7
[M]- 180.05405 138.7
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