CID 171608

57731-67-6

Structural Information

Molecular Formula
C26H23ClO3
SMILES
CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#C)C2=CC(=CC=C2)OC3=CC=CC=C3
InChI
InChI=1S/C26H23ClO3/c1-4-24(20-9-8-12-23(17-20)29-22-10-6-5-7-11-22)30-26(28)25(18(2)3)19-13-15-21(27)16-14-19/h1,5-18,24-25H,2-3H3
InChIKey
XETLICAXPDNIOV-UHFFFAOYSA-N
Compound name
1-(3-phenoxyphenyl)prop-2-ynyl 2-(4-chlorophenyl)-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

418.13358 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.140856 205.0
[M+Na]+ 441.122798 213.0
[M-H]- 417.126304 210.4
[M+NH4]+ 436.167403 213.6
[M+K]+ 457.096738 203.6
[M+H-H2O]+ 401.130840 190.1
[M+HCOO]- 463.131781 213.8
[M+CH3COO]- 477.147431 229.1
[M+Na-2H]- 439.108246 201.2
[M]+ 418.13303142 202.8
[M]- 418.13412858 202.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe