CID 60780051

1-(2-phenylethyl)-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₂

SMILES

C1=CC=C(C=C1)CCN2C(=CC=N2)C(=O)O

InChI

InChI=1S/C12H12N2O2/c15-12(16)11-6-8-13-14(11)9-7-10-4-2-1-3-5-10/h1-6,8H,7,9H2,(H,15,16)

InChIKey

ZOGFAOYLUSLKCQ-UHFFFAOYSA-N

Compound name

2-(2-phenylethyl)pyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 216.08987 Da
Monoisotopic Mass: 2.0
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	146.9
[M+Na]+	239.079088	154.7
[M-H]-	215.082594	149.8
[M+NH4]+	234.123693	163.5
[M+K]+	255.053028	151.2
[M+H-H2O]+	199.087130	138.7
[M+HCOO]-	261.088071	168.2
[M+CH3COO]-	275.103721	183.9
[M+Na-2H]-	237.064536	151.1
[M]+	216.08932142	147.1
[M]-	216.09041858	147.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe