CID 12617734

3-bromo-2,4-dimethylphenol

Structural Information

Molecular Formula
C8H9BrO
SMILES
CC1=C(C(=C(C=C1)O)C)Br
InChI
InChI=1S/C8H9BrO/c1-5-3-4-7(10)6(2)8(5)9/h3-4,10H,1-2H3
InChIKey
ARFXFBQNZCNFHV-UHFFFAOYSA-N
Compound name
3-bromo-2,4-dimethylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

199.98367 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.990946 132.4
[M+Na]+ 222.972888 145.5
[M-H]- 198.976394 138.3
[M+NH4]+ 218.017493 155.3
[M+K]+ 238.946828 134.5
[M+H-H2O]+ 182.980930 133.5
[M+HCOO]- 244.981871 153.4
[M+CH3COO]- 258.997521 181.8
[M+Na-2H]- 220.958336 139.6
[M]+ 199.98312142 151.1
[M]- 199.98421858 151.1
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