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

11
Patents

418.13358 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.14086 205.0
[M+Na]+ 441.12280 213.0
[M-H]- 417.12630 210.4
[M+NH4]+ 436.16740 213.6
[M+K]+ 457.09674 203.6
[M+H-H2O]+ 401.13084 190.1
[M+HCOO]- 463.13178 213.8
[M+CH3COO]- 477.14743 229.1
[M+Na-2H]- 439.10825 201.2
[M]+ 418.13303 202.8
[M]- 418.13413 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