CID 188116

72120-17-3

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=CC=C3O
InChI
InChI=1S/C25H22ClNO4/c1-16(2)24(17-10-12-19(26)13-11-17)25(29)31-23(15-27)18-6-5-7-20(14-18)30-22-9-4-3-8-21(22)28/h3-14,16,23-24,28H,1-2H3
InChIKey
DGQZGRIBSTXBJK-UHFFFAOYSA-N
Compound name
[cyano-[3-(2-hydroxyphenoxy)phenyl]methyl] 2-(4-chlorophenyl)-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
2
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]+ 436.131026 208.1
[M+Na]+ 458.112968 215.9
[M-H]- 434.116474 213.8
[M+NH4]+ 453.157573 215.7
[M+K]+ 474.086908 208.1
[M+H-H2O]+ 418.121010 193.1
[M+HCOO]- 480.121951 218.1
[M+CH3COO]- 494.137601 234.0
[M+Na-2H]- 456.098416 204.6
[M]+ 435.12320142 206.5
[M]- 435.12429858 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.