CID 116799388

1603517-86-7

Structural Information

Molecular Formula

C₁₁H₁₂N₂O

SMILES

CC1=CC=CC=C1CN2C=C(C=N2)O

InChI

InChI=1S/C11H12N2O/c1-9-4-2-3-5-10(9)7-13-8-11(14)6-12-13/h2-6,8,14H,7H2,1H3

InChIKey

ZJTNVEVMGIFPLU-UHFFFAOYSA-N

Compound name

1-[(2-methylphenyl)methyl]pyrazol-4-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 188.09496 Da
Monoisotopic Mass: 1.8
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]+	189.10224	139.8
[M+Na]+	211.08418	149.1
[M-H]-	187.08768	143.1
[M+NH4]+	206.12878	158.2
[M+K]+	227.05812	145.5
[M+H-H2O]+	171.09222	132.2
[M+HCOO]-	233.09316	162.1
[M+CH3COO]-	247.10881	180.0
[M+Na-2H]-	209.06963	145.0
[M]+	188.09441	140.0
[M]-	188.09551	140.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe