CID 60143882

Me1111

Structural Information

Molecular Formula

C₁₂H₁₄N₂O

SMILES

CC1=CC(=C(C=C1)N2C(=CC(=N2)C)C)O

InChI

InChI=1S/C12H14N2O/c1-8-4-5-11(12(15)6-8)14-10(3)7-9(2)13-14/h4-7,15H,1-3H3

InChIKey

VQXHPRBERPTLQW-UHFFFAOYSA-N

Compound name

2-(3,5-dimethylpyrazol-1-yl)-5-methylphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 56
Patents: 202.11061 Da
Monoisotopic Mass: 2.7
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]+	203.11789	145.4
[M+Na]+	225.09983	159.8
[M+NH4]+	220.14443	153.5
[M+K]+	241.07377	154.9
[M-H]-	201.10333	148.1
[M+Na-2H]-	223.08528	152.8
[M]+	202.11006	148.2
[M]-	202.11116	148.2

Literature stripe

literature stripe

Patent stripe

patents stripe