CID 3629334

4-bromo-2,3,5-trimethylphenol

Structural Information

Molecular Formula
C9H11BrO
SMILES
CC1=CC(=C(C(=C1Br)C)C)O
InChI
InChI=1S/C9H11BrO/c1-5-4-8(11)6(2)7(3)9(5)10/h4,11H,1-3H3
InChIKey
KHQCLZZWQARYJF-UHFFFAOYSA-N
Compound name
4-bromo-2,3,5-trimethylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
Patents

213.99933 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.00661 136.8
[M+Na]+ 236.98855 141.6
[M+NH4]+ 232.03315 142.2
[M+K]+ 252.96249 141.2
[M-H]- 212.99205 137.8
[M+Na-2H]- 234.97400 140.4
[M]+ 213.99878 136.7
[M]- 213.99988 136.7
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