CID 936920

4-(5-methyl-4-phenyl-1h-pyrazol-3-yl)benzene-1,3-diol

Structural Information

Molecular Formula

C₁₆H₁₄N₂O₂

SMILES

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

InChI

InChI=1S/C16H14N2O2/c1-10-15(11-5-3-2-4-6-11)16(18-17-10)13-8-7-12(19)9-14(13)20/h2-9,19-20H,1H3,(H,17,18)

InChIKey

IWLRJFQHIOQVEP-UHFFFAOYSA-N

Compound name

4-(5-methyl-4-phenyl-1H-pyrazol-3-yl)benzene-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 266.10553 Da
Monoisotopic Mass: 3.2
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]+	267.112806	160.5
[M+Na]+	289.094748	169.7
[M-H]-	265.098254	164.9
[M+NH4]+	284.139353	174.2
[M+K]+	305.068688	163.1
[M+H-H2O]+	249.102790	152.2
[M+HCOO]-	311.103731	179.6
[M+CH3COO]-	325.119381	171.7
[M+Na-2H]-	287.080196	163.0
[M]+	266.10498142	158.5
[M]-	266.10607858	158.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe