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

1
Patents

200.13135 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.138626 145.1
[M+Na]+ 223.120568 154.1
[M-H]- 199.124074 149.4
[M+NH4]+ 218.165173 163.8
[M+K]+ 239.094508 150.3
[M+H-H2O]+ 183.128610 136.9
[M+HCOO]- 245.129551 168.0
[M+CH3COO]- 259.145201 186.6
[M+Na-2H]- 221.106016 149.7
[M]+ 200.13080142 146.4
[M]- 200.13189858 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

patents stripe