CID 90131

6-tert-butyl-3-(chloromethyl)-2,4-dimethylphenol

Structural Information

Molecular Formula
C13H19ClO
SMILES
CC1=CC(=C(C(=C1CCl)C)O)C(C)(C)C
InChI
InChI=1S/C13H19ClO/c1-8-6-11(13(3,4)5)12(15)9(2)10(8)7-14/h6,15H,7H2,1-5H3
InChIKey
WODZSHMAILHEGD-UHFFFAOYSA-N
Compound name
6-tert-butyl-3-(chloromethyl)-2,4-dimethylphenol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

112
Patents

226.11244 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.119716 149.5
[M+Na]+ 249.101658 159.9
[M-H]- 225.105164 152.7
[M+NH4]+ 244.146263 169.4
[M+K]+ 265.075598 155.2
[M+H-H2O]+ 209.109700 145.9
[M+HCOO]- 271.110641 165.4
[M+CH3COO]- 285.126291 191.0
[M+Na-2H]- 247.087106 152.7
[M]+ 226.11189142 153.4
[M]- 226.11298858 153.4
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