CID 132398549

4-(1-benzyl-1h-pyrazol-4-yl)-4-oxobutanoic acid

Structural Information

Molecular Formula
C14H14N2O3
SMILES
C1=CC=C(C=C1)CN2C=C(C=N2)C(=O)CCC(=O)O
InChI
InChI=1S/C14H14N2O3/c17-13(6-7-14(18)19)12-8-15-16(10-12)9-11-4-2-1-3-5-11/h1-5,8,10H,6-7,9H2,(H,18,19)
InChIKey
LHPXAXCUUJSTLH-UHFFFAOYSA-N
Compound name
4-(1-benzylpyrazol-4-yl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.10043 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.10771 158.0
[M+Na]+ 281.08965 164.7
[M-H]- 257.09315 160.8
[M+NH4]+ 276.13425 172.7
[M+K]+ 297.06359 161.4
[M+H-H2O]+ 241.09769 149.5
[M+HCOO]- 303.09863 178.1
[M+CH3COO]- 317.11428 192.0
[M+Na-2H]- 279.07510 160.0
[M]+ 258.09988 159.0
[M]- 258.10098 159.0
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

No patent data available for this compound.