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]+ 259.107706 158.0
[M+Na]+ 281.089648 164.7
[M-H]- 257.093154 160.8
[M+NH4]+ 276.134253 172.7
[M+K]+ 297.063588 161.4
[M+H-H2O]+ 241.097690 149.5
[M+HCOO]- 303.098631 178.1
[M+CH3COO]- 317.114281 192.0
[M+Na-2H]- 279.075096 160.0
[M]+ 258.09988142 159.0
[M]- 258.10097858 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.