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 136.6
[M+Na]+ 203.04272 145.1
[M-H]- 179.04622 136.5
[M+NH4]+ 198.08732 154.9
[M+K]+ 219.01666 143.3
[M+H-H2O]+ 163.05076 129.9
[M+HCOO]- 225.05170 157.3
[M+CH3COO]- 239.06735 176.8
[M+Na-2H]- 201.02817 139.3
[M]+ 180.05295 137.2
[M]- 180.05405 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