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

813
Patents

186.11569 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.122966 141.1
[M+Na]+ 209.104908 150.1
[M-H]- 185.108414 144.2
[M+NH4]+ 204.149513 159.6
[M+K]+ 225.078848 145.7
[M+H-H2O]+ 169.112950 133.5
[M+HCOO]- 231.113891 162.9
[M+CH3COO]- 245.129541 154.1
[M+Na-2H]- 207.090356 145.8
[M]+ 186.11514142 140.3
[M]- 186.11623858 140.3
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