CID 3863936

36640-60-5

Structural Information

Molecular Formula

C₁₇H₁₅ClN₂O

SMILES

CC1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)Cl)CO

InChI

InChI=1S/C17H15ClN2O/c1-12-2-8-16(9-3-12)20-10-14(11-21)17(19-20)13-4-6-15(18)7-5-13/h2-10,21H,11H2,1H3

InChIKey

OBULFGMLNLGXID-UHFFFAOYSA-N

Compound name

[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 298.08728 Da
Monoisotopic Mass: 3.7
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]+	299.094556	168.4
[M+Na]+	321.076498	178.9
[M-H]-	297.080004	174.8
[M+NH4]+	316.121103	183.0
[M+K]+	337.050438	171.4
[M+H-H2O]+	281.084540	159.5
[M+HCOO]-	343.085481	185.1
[M+CH3COO]-	357.101131	180.1
[M+Na-2H]-	319.061946	170.5
[M]+	298.08673142	170.9
[M]-	298.08782858	170.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe