CID 6482623

3,5-diethyl-4-(6-phenoxyhexyl)-1h-pyrazole

Structural Information

Molecular Formula
C19H28N2O
SMILES
CCC1=C(C(=NN1)CC)CCCCCCOC2=CC=CC=C2
InChI
InChI=1S/C19H28N2O/c1-3-18-17(19(4-2)21-20-18)14-10-5-6-11-15-22-16-12-8-7-9-13-16/h7-9,12-13H,3-6,10-11,14-15H2,1-2H3,(H,20,21)
InChIKey
SLMVXPAHHNQHPP-UHFFFAOYSA-N
Compound name
3,5-diethyl-4-(6-phenoxyhexyl)-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

300.22015 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.22743 176.1
[M+Na]+ 323.20937 181.8
[M-H]- 299.21287 177.9
[M+NH4]+ 318.25397 189.8
[M+K]+ 339.18331 176.2
[M+H-H2O]+ 283.21741 166.7
[M+HCOO]- 345.21835 195.6
[M+CH3COO]- 359.23400 203.8
[M+Na-2H]- 321.19482 176.9
[M]+ 300.21960 179.0
[M]- 300.22070 179.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.