CID 3159737

5-(4-ethoxyphenyl)-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C12H12N2O3
SMILES
CCOC1=CC=C(C=C1)C2=NNC(=C2)C(=O)O
InChI
InChI=1S/C12H12N2O3/c1-2-17-9-5-3-8(4-6-9)10-7-11(12(15)16)14-13-10/h3-7H,2H2,1H3,(H,13,14)(H,15,16)
InChIKey
PCCOHUMOXQWQTE-UHFFFAOYSA-N
Compound name
3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

232.0848 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.092076 150.1
[M+Na]+ 255.074018 158.2
[M-H]- 231.077524 152.1
[M+NH4]+ 250.118623 165.6
[M+K]+ 271.047958 154.5
[M+H-H2O]+ 215.082060 142.4
[M+HCOO]- 277.083001 170.2
[M+CH3COO]- 291.098651 184.7
[M+Na-2H]- 253.059466 153.2
[M]+ 232.08425142 150.3
[M]- 232.08534858 150.3
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