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

6
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

literature stripe

Patent stripe

patents stripe