CID 21391627

3-(bromomethyl)-6-(tert-butyl)-2,4-xylenol

Structural Information

Molecular Formula
C13H19BrO
SMILES
CC1=CC(=C(C(=C1CBr)C)O)C(C)(C)C
InChI
InChI=1S/C13H19BrO/c1-8-6-11(13(3,4)5)12(15)9(2)10(8)7-14/h6,15H,7H2,1-5H3
InChIKey
FWQNVJNDLOHEOS-UHFFFAOYSA-N
Compound name
3-(bromomethyl)-6-tert-butyl-2,4-dimethylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

270.06192 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.069196 155.4
[M+Na]+ 293.051138 167.8
[M-H]- 269.054644 161.1
[M+NH4]+ 288.095743 176.1
[M+K]+ 309.025078 156.0
[M+H-H2O]+ 253.059180 156.2
[M+HCOO]- 315.060121 173.3
[M+CH3COO]- 329.075771 196.8
[M+Na-2H]- 291.036586 159.9
[M]+ 270.06137142 175.6
[M]- 270.06246858 175.6
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