CID 3067167

Benzene, 1-((2-(4-(pentyloxy)phenyl)-2-methylpropoxy)methyl)-3-phenoxy-

Structural Information

Molecular Formula
C28H34O3
SMILES
CCCCCOC1=CC=C(C=C1)C(C)(C)COCC2=CC(=CC=C2)OC3=CC=CC=C3
InChI
InChI=1S/C28H34O3/c1-4-5-9-19-30-25-17-15-24(16-18-25)28(2,3)22-29-21-23-11-10-14-27(20-23)31-26-12-7-6-8-13-26/h6-8,10-18,20H,4-5,9,19,21-22H2,1-3H3
InChIKey
KDMPSGPMXPVHIC-UHFFFAOYSA-N
Compound name
1-[[2-methyl-2-(4-pentoxyphenyl)propoxy]methyl]-3-phenoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

418.2508 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.25808 208.5
[M+Na]+ 441.24002 212.0
[M-H]- 417.24352 216.6
[M+NH4]+ 436.28462 217.9
[M+K]+ 457.21396 206.8
[M+H-H2O]+ 401.24806 197.5
[M+HCOO]- 463.24900 228.1
[M+CH3COO]- 477.26465 228.1
[M+Na-2H]- 439.22547 210.5
[M]+ 418.25025 213.8
[M]- 418.25135 213.8
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