CID 135465500

Schembl6450290

Structural Information

Molecular Formula

C₁₇H₁₆N₂O₂

SMILES

CC1=CC(=NN1C2=CC=C(C=C2)OC)C3=CC=CC=C3O

InChI

InChI=1S/C17H16N2O2/c1-12-11-16(15-5-3-4-6-17(15)20)18-19(12)13-7-9-14(21-2)10-8-13/h3-11,20H,1-2H3

InChIKey

GEWMPFZGPCBKCB-UHFFFAOYSA-N

Compound name

2-[1-(4-methoxyphenyl)-5-methylpyrazol-3-yl]phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 280.1212 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]+	281.128476	164.4
[M+Na]+	303.110418	174.0
[M-H]-	279.113924	171.3
[M+NH4]+	298.155023	178.9
[M+K]+	319.084358	168.8
[M+H-H2O]+	263.118460	155.2
[M+HCOO]-	325.119401	186.1
[M+CH3COO]-	339.135051	176.5
[M+Na-2H]-	301.095866	167.2
[M]+	280.12065142	166.2
[M]-	280.12174858	166.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe