CID 16770921

4-[4-(ethoxycarbonyl)-5-methyl-1h-pyrazol-1-yl]benzoic acid

Structural Information

Molecular Formula
C14H14N2O4
SMILES
CCOC(=O)C1=C(N(N=C1)C2=CC=C(C=C2)C(=O)O)C
InChI
InChI=1S/C14H14N2O4/c1-3-20-14(19)12-8-15-16(9(12)2)11-6-4-10(5-7-11)13(17)18/h4-8H,3H2,1-2H3,(H,17,18)
InChIKey
VMHFVWNBYSYVMF-UHFFFAOYSA-N
Compound name
4-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

274.09537 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.10265 161.9
[M+Na]+ 297.08459 173.3
[M+NH4]+ 292.12919 167.1
[M+K]+ 313.05853 171.1
[M-H]- 273.08809 162.1
[M+Na-2H]- 295.07004 166.7
[M]+ 274.09482 163.2
[M]- 274.09592 163.2
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