CID 797629

5-methoxy-2-(4-(4-methoxyphenyl)-5-methyl-1h-pyrazol-3-yl)phenol

Structural Information

Molecular Formula

C₁₈H₁₈N₂O₃

SMILES

CC1=C(C(=NN1)C2=C(C=C(C=C2)OC)O)C3=CC=C(C=C3)OC

InChI

InChI=1S/C18H18N2O3/c1-11-17(12-4-6-13(22-2)7-5-12)18(20-19-11)15-9-8-14(23-3)10-16(15)21/h4-10,21H,1-3H3,(H,19,20)

InChIKey

XHDYQCVCIIVRJV-UHFFFAOYSA-N

Compound name

5-methoxy-2-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 310.13174 Da
Monoisotopic Mass: 3.5
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]+	311.139016	172.4
[M+Na]+	333.120958	181.8
[M-H]-	309.124464	178.2
[M+NH4]+	328.165563	185.2
[M+K]+	349.094898	176.3
[M+H-H2O]+	293.129000	163.4
[M+HCOO]-	355.129941	192.4
[M+CH3COO]-	369.145591	202.3
[M+Na-2H]-	331.106406	173.6
[M]+	310.13119142	174.6
[M]-	310.13228858	174.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.