CID 188070

4'-hydroxyfenvalerate

Structural Information

Molecular Formula
C25H22ClNO4
SMILES
CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=C(C=C3)O
InChI
InChI=1S/C25H22ClNO4/c1-16(2)24(17-6-8-19(26)9-7-17)25(29)31-23(15-27)18-4-3-5-22(14-18)30-21-12-10-20(28)11-13-21/h3-14,16,23-24,28H,1-2H3
InChIKey
DHTRRTYYQFWHPE-UHFFFAOYSA-N
Compound name
[cyano-[3-(4-hydroxyphenoxy)phenyl]methyl] 2-(4-chlorophenyl)-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.12375 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.13103 208.1
[M+Na]+ 458.11297 215.9
[M-H]- 434.11647 213.8
[M+NH4]+ 453.15757 215.7
[M+K]+ 474.08691 208.1
[M+H-H2O]+ 418.12101 193.1
[M+HCOO]- 480.12195 218.1
[M+CH3COO]- 494.13760 234.0
[M+Na-2H]- 456.09842 204.6
[M]+ 435.12320 206.5
[M]- 435.12430 206.5
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.