CID 3067136

80843-81-8

Structural Information

Molecular Formula
C25H27ClO2
SMILES
CCC(C)(COCC1=CC(=CC=C1)OC2=CC(=CC=C2)Cl)C3=CC=CC(=C3)C
InChI
InChI=1S/C25H27ClO2/c1-4-25(3,21-10-5-8-19(2)14-21)18-27-17-20-9-6-12-23(15-20)28-24-13-7-11-22(26)16-24/h5-16H,4,17-18H2,1-3H3
InChIKey
VKFZPQNBKJJNDO-UHFFFAOYSA-N
Compound name
1-chloro-3-[3-[[2-methyl-2-(3-methylphenyl)butoxy]methyl]phenoxy]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.16995 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.17723 198.3
[M+Na]+ 417.15917 205.2
[M-H]- 393.16267 207.3
[M+NH4]+ 412.20377 210.3
[M+K]+ 433.13311 198.3
[M+H-H2O]+ 377.16721 188.9
[M+HCOO]- 439.16815 214.3
[M+CH3COO]- 453.18380 222.1
[M+Na-2H]- 415.14462 200.7
[M]+ 394.16940 204.2
[M]- 394.17050 204.2
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

No patent data available for this compound.