CID 48080

66827-38-1

Structural Information

Molecular Formula
C25H22ClNO3
SMILES
CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC=C(C=C2)OC3=CC=CC=C3
InChI
InChI=1S/C25H22ClNO3/c1-17(2)24(19-8-12-20(26)13-9-19)25(28)30-23(16-27)18-10-14-22(15-11-18)29-21-6-4-3-5-7-21/h3-15,17,23-24H,1-2H3
InChIKey
MKLAMBQQMOQHPH-UHFFFAOYSA-N
Compound name
[cyano-(4-phenoxyphenyl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

419.1288 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.13608 205.7
[M+Na]+ 442.11802 213.3
[M-H]- 418.12152 212.1
[M+NH4]+ 437.16262 214.3
[M+K]+ 458.09196 205.1
[M+H-H2O]+ 402.12606 190.2
[M+HCOO]- 464.12700 216.8
[M+CH3COO]- 478.14265 233.1
[M+Na-2H]- 440.10347 203.0
[M]+ 419.12825 204.1
[M]- 419.12935 204.1
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

patents stripe