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

48
Patents

199.98367 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.99095 132.4
[M+Na]+ 222.97289 145.5
[M-H]- 198.97639 138.3
[M+NH4]+ 218.01749 155.3
[M+K]+ 238.94683 134.5
[M+H-H2O]+ 182.98093 133.5
[M+HCOO]- 244.98187 153.4
[M+CH3COO]- 258.99752 181.8
[M+Na-2H]- 220.95834 139.6
[M]+ 199.98312 151.1
[M]- 199.98422 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