CID 2799

Clofoctol

Structural Information

Molecular Formula
C21H26Cl2O
SMILES
CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)CC2=C(C=C(C=C2)Cl)Cl
InChI
InChI=1S/C21H26Cl2O/c1-20(2,3)13-21(4,5)16-7-9-19(24)15(11-16)10-14-6-8-17(22)12-18(14)23/h6-9,11-12,24H,10,13H2,1-5H3
InChIKey
HQVZOORKDNCGCK-UHFFFAOYSA-N
Compound name
2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

50
References

2045
Patents

364.13608 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.14336 191.5
[M+Na]+ 387.12530 207.0
[M+NH4]+ 382.16990 199.9
[M+K]+ 403.09924 197.8
[M-H]- 363.12880 195.1
[M+Na-2H]- 385.11075 198.9
[M]+ 364.13553 195.8
[M]- 364.13663 195.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe