CID 135465503

Schembl6449973

Structural Information

Molecular Formula

C₁₈H₁₈N₂O

SMILES

CC1=CC(=C(C=C1C)O)C2=NN(C(=C2)C)C3=CC=CC=C3

InChI

InChI=1S/C18H18N2O/c1-12-9-16(18(21)10-13(12)2)17-11-14(3)20(19-17)15-7-5-4-6-8-15/h4-11,21H,1-3H3

InChIKey

LRCXAVUGNLGXLH-UHFFFAOYSA-N

Compound name

4,5-dimethyl-2-(5-methyl-1-phenylpyrazol-3-yl)phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 278.1419 Da
Monoisotopic Mass: 4.3
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]+	279.149176	165.8
[M+Na]+	301.131118	176.1
[M-H]-	277.134624	172.9
[M+NH4]+	296.175723	180.8
[M+K]+	317.105058	170.0
[M+H-H2O]+	261.139160	156.9
[M+HCOO]-	323.140101	187.0
[M+CH3COO]-	337.155751	178.0
[M+Na-2H]-	299.116566	167.3
[M]+	278.14135142	167.0
[M]-	278.14244858	167.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe