CID 113147

1-(4-chlorobutoxy)-2,4-bis(1,1-dimethylpropyl)benzene

Structural Information

Molecular Formula
C20H33ClO
SMILES
CCC(C)(C)C1=CC(=C(C=C1)OCCCCCl)C(C)(C)CC
InChI
InChI=1S/C20H33ClO/c1-7-19(3,4)16-11-12-18(22-14-10-9-13-21)17(15-16)20(5,6)8-2/h11-12,15H,7-10,13-14H2,1-6H3
InChIKey
WQXDZIXHDZKOGO-UHFFFAOYSA-N
Compound name
1-(4-chlorobutoxy)-2,4-bis(2-methylbutan-2-yl)benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

324.222 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.22928 182.7
[M+Na]+ 347.21122 189.0
[M-H]- 323.21472 185.6
[M+NH4]+ 342.25582 198.7
[M+K]+ 363.18516 183.8
[M+H-H2O]+ 307.21926 177.2
[M+HCOO]- 369.22020 196.1
[M+CH3COO]- 383.23585 213.4
[M+Na-2H]- 345.19667 184.7
[M]+ 324.22145 189.9
[M]- 324.22255 189.9
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