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

26
Patents

274.09537 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.102646 160.3
[M+Na]+ 297.084588 168.7
[M-H]- 273.088094 163.9
[M+NH4]+ 292.129193 174.9
[M+K]+ 313.058528 166.1
[M+H-H2O]+ 257.092630 152.3
[M+HCOO]- 319.093571 180.5
[M+CH3COO]- 333.109221 195.9
[M+Na-2H]- 295.070036 161.0
[M]+ 274.09482142 163.5
[M]- 274.09591858 163.5
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