CID 24271268

5-ethyl-1-phenyl-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C12H12N2O2
SMILES
CCC1=CC(=NN1C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C12H12N2O2/c1-2-9-8-11(12(15)16)13-14(9)10-6-4-3-5-7-10/h3-8H,2H2,1H3,(H,15,16)
InChIKey
JXNJWWCPXGUPQR-UHFFFAOYSA-N
Compound name
5-ethyl-1-phenylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.08987 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.097146 146.7
[M+Na]+ 239.079088 155.5
[M-H]- 215.082594 150.1
[M+NH4]+ 234.123693 163.7
[M+K]+ 255.053028 152.0
[M+H-H2O]+ 199.087130 138.9
[M+HCOO]- 261.088071 168.1
[M+CH3COO]- 275.103721 185.0
[M+Na-2H]- 237.064536 150.2
[M]+ 216.08932142 147.4
[M]- 216.09041858 147.4
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.