CID 130949620

2-(4-bromo-2-methylphenyl)oxirane

Structural Information

Molecular Formula
C9H9BrO
SMILES
CC1=C(C=CC(=C1)Br)C2CO2
InChI
InChI=1S/C9H9BrO/c1-6-4-7(10)2-3-8(6)9-5-11-9/h2-4,9H,5H2,1H3
InChIKey
MXWVGBGBEWPVPF-UHFFFAOYSA-N
Compound name
2-(4-bromo-2-methylphenyl)oxirane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

211.98367 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.990946 136.8
[M+Na]+ 234.972888 151.0
[M-H]- 210.976394 148.0
[M+NH4]+ 230.017493 153.9
[M+K]+ 250.946828 141.5
[M+H-H2O]+ 194.980930 136.4
[M+HCOO]- 256.981871 158.6
[M+CH3COO]- 270.997521 187.6
[M+Na-2H]- 232.958336 145.8
[M]+ 211.98312142 158.2
[M]- 211.98421858 158.2
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