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
7
Annotation Hits

50
References

2241
Patents

364.13608 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.143356 186.4
[M+Na]+ 387.125298 195.3
[M-H]- 363.128804 191.5
[M+NH4]+ 382.169903 200.8
[M+K]+ 403.099238 187.7
[M+H-H2O]+ 347.133340 181.0
[M+HCOO]- 409.134281 194.4
[M+CH3COO]- 423.149931 215.1
[M+Na-2H]- 385.110746 187.9
[M]+ 364.13553142 191.6
[M]- 364.13662858 191.6
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