CID 13218645

17269-81-7

Structural Information

Molecular Formula
C9H9BrO
SMILES
C=CCC1=C(C(=CC=C1)Br)O
InChI
InChI=1S/C9H9BrO/c1-2-4-7-5-3-6-8(10)9(7)11/h2-3,5-6,11H,1,4H2
InChIKey
PTJOFMJOMTXHGU-UHFFFAOYSA-N
Compound name
2-bromo-6-prop-2-enylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

75
Patents

211.98367 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.990946 136.2
[M+Na]+ 234.972888 148.4
[M-H]- 210.976394 141.7
[M+NH4]+ 230.017493 158.4
[M+K]+ 250.946828 136.5
[M+H-H2O]+ 194.980930 137.1
[M+HCOO]- 256.981871 157.2
[M+CH3COO]- 270.997521 182.7
[M+Na-2H]- 232.958336 143.6
[M]+ 211.98312142 154.3
[M]- 211.98421858 154.3
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