CID 6482611

Chembl163361

Structural Information

Molecular Formula
C22H30ClF3N2O2
SMILES
CCC1=C(C(=NN1CC(F)(F)F)CC)CCCCCCOC2=C(C=C(C=C2)OC)Cl
InChI
InChI=1S/C22H30ClF3N2O2/c1-4-19-17(20(5-2)28(27-19)15-22(24,25)26)10-8-6-7-9-13-30-21-12-11-16(29-3)14-18(21)23/h11-12,14H,4-10,13,15H2,1-3H3
InChIKey
UTSREJDFPMOBHX-UHFFFAOYSA-N
Compound name
4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethyl-1-(2,2,2-trifluoroethyl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

446.1948 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.20208 207.6
[M+Na]+ 469.18402 216.2
[M-H]- 445.18752 207.3
[M+NH4]+ 464.22862 217.6
[M+K]+ 485.15796 208.8
[M+H-H2O]+ 429.19206 195.9
[M+HCOO]- 491.19300 218.1
[M+CH3COO]- 505.20865 231.9
[M+Na-2H]- 467.16947 203.8
[M]+ 446.19425 214.1
[M]- 446.19535 214.1
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.