CID 61369277

1-ethyl-5-phenyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₂

SMILES

CCN1C(=C(C=N1)C(=O)O)C2=CC=CC=C2

InChI

InChI=1S/C12H12N2O2/c1-2-14-11(9-6-4-3-5-7-9)10(8-13-14)12(15)16/h3-8H,2H2,1H3,(H,15,16)

InChIKey

LRHONBYCCYYORC-UHFFFAOYSA-N

Compound name

1-ethyl-5-phenylpyrazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 216.08987 Da
Monoisotopic Mass: 1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe