CID 573277

4-benzyl-3,5-dimethyl-1h-pyrazole

Structural Information

Molecular Formula

C₁₂H₁₄N₂

SMILES

CC1=C(C(=NN1)C)CC2=CC=CC=C2

InChI

InChI=1S/C12H14N2/c1-9-12(10(2)14-13-9)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,13,14)

InChIKey

DYXNQVLCTOFNRG-UHFFFAOYSA-N

Compound name

4-benzyl-3,5-dimethyl-1H-pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 788
Patents: 186.11569 Da
Monoisotopic Mass: 2.9
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]+	187.12297	142.2
[M+Na]+	209.10491	156.3
[M+NH4]+	204.14951	150.9
[M+K]+	225.07885	150.5
[M-H]-	185.10841	145.3
[M+Na-2H]-	207.09036	150.6
[M]+	186.11514	145.1
[M]-	186.11624	145.1

Literature stripe

literature stripe

Patent stripe

patents stripe