CID 3067202

80854-00-8

Structural Information

Molecular Formula
C26H26O3
SMILES
CC(C)(COCC1=CC(=CC=C1)OC2=CC=CC=C2)C3=CC=C(C=C3)OCC#C
InChI
InChI=1S/C26H26O3/c1-4-17-28-23-15-13-22(14-16-23)26(2,3)20-27-19-21-9-8-12-25(18-21)29-24-10-6-5-7-11-24/h1,5-16,18H,17,19-20H2,2-3H3
InChIKey
OIQPCIOTCACSRQ-UHFFFAOYSA-N
Compound name
1-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-prop-2-ynoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

386.1882 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.19548 201.9
[M+Na]+ 409.17742 209.9
[M-H]- 385.18092 207.3
[M+NH4]+ 404.22202 211.0
[M+K]+ 425.15136 201.4
[M+H-H2O]+ 369.18546 186.0
[M+HCOO]- 431.18640 216.4
[M+CH3COO]- 445.20205 224.6
[M+Na-2H]- 407.16287 203.1
[M]+ 386.18765 199.6
[M]- 386.18875 199.6
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