CID 573288

3,5-dimethyl-1-(2-phenylethyl)-1h-pyrazole

Structural Information

Molecular Formula
C13H16N2
SMILES
CC1=CC(=NN1CCC2=CC=CC=C2)C
InChI
InChI=1S/C13H16N2/c1-11-10-12(2)15(14-11)9-8-13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3
InChIKey
ZYKFIMCOEFWOPW-UHFFFAOYSA-N
Compound name
3,5-dimethyl-1-(2-phenylethyl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

200.13135 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.13863 145.1
[M+Na]+ 223.12057 154.1
[M-H]- 199.12407 149.4
[M+NH4]+ 218.16517 163.8
[M+K]+ 239.09451 150.3
[M+H-H2O]+ 183.12861 136.9
[M+HCOO]- 245.12955 168.0
[M+CH3COO]- 259.14520 186.6
[M+Na-2H]- 221.10602 149.7
[M]+ 200.13080 146.4
[M]- 200.13190 146.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.