CID 353508

90617-39-3

Structural Information

Molecular Formula

C₁₆H₁₄N₂O

SMILES

CC1=CC(=C(C=C1)O)C2=CC=NN2C3=CC=CC=C3

InChI

InChI=1S/C16H14N2O/c1-12-7-8-16(19)14(11-12)15-9-10-17-18(15)13-5-3-2-4-6-13/h2-11,19H,1H3

InChIKey

KJQPHCSLONHFTM-UHFFFAOYSA-N

Compound name

4-methyl-2-(2-phenylpyrazol-3-yl)phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 250.11061 Da
Monoisotopic Mass: 3.6
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]+	251.11789	156.5
[M+Na]+	273.09983	165.9
[M-H]-	249.10333	163.1
[M+NH4]+	268.14443	172.0
[M+K]+	289.07377	160.2
[M+H-H2O]+	233.10787	147.5
[M+HCOO]-	295.10881	178.4
[M+CH3COO]-	309.12446	168.9
[M+Na-2H]-	271.08528	160.5
[M]+	250.11006	156.2
[M]-	250.11116	156.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe