CID 212061

O-cresol, 4-tert-butyl-6-chloro-alpha-(3,4-dichlorophenyl)-

Structural Information

Molecular Formula
C18H19Cl3O
SMILES
CC(C)(C)C1=CC(=C(C(=C1)CCl)O)CC2=CC(=C(C=C2)Cl)Cl
InChI
InChI=1S/C18H19Cl3O/c1-18(2,3)14-8-12(17(22)13(9-14)10-19)6-11-4-5-15(20)16(21)7-11/h4-5,7-9,22H,6,10H2,1-3H3
InChIKey
PGJILCKOZFAXJX-UHFFFAOYSA-N
Compound name
4-tert-butyl-2-(chloromethyl)-6-[(3,4-dichlorophenyl)methyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

356.05014 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.05742 178.7
[M+Na]+ 379.03936 189.2
[M-H]- 355.04286 182.8
[M+NH4]+ 374.08396 193.5
[M+K]+ 395.01330 181.1
[M+H-H2O]+ 339.04740 174.1
[M+HCOO]- 401.04834 183.8
[M+CH3COO]- 415.06399 211.7
[M+Na-2H]- 377.02481 179.0
[M]+ 356.04959 183.8
[M]- 356.05069 183.8
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