CID 18008960

105679-22-9

Structural Information

Molecular Formula
C8H8BrNO
SMILES
C1COC2=C(N1)C=CC(=C2)Br
InChI
InChI=1S/C8H8BrNO/c9-6-1-2-7-8(5-6)11-4-3-10-7/h1-2,5,10H,3-4H2
InChIKey
JLZUUGCTPRPFKZ-UHFFFAOYSA-N
Compound name
7-bromo-3,4-dihydro-2H-1,4-benzoxazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

132
Patents

212.97893 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.98621 136.8
[M+Na]+ 235.96815 147.5
[M-H]- 211.97165 141.6
[M+NH4]+ 231.01275 156.9
[M+K]+ 251.94209 137.5
[M+H-H2O]+ 195.97619 137.0
[M+HCOO]- 257.97713 153.1
[M+CH3COO]- 271.99278 151.2
[M+Na-2H]- 233.95360 147.1
[M]+ 212.97838 152.3
[M]- 212.97948 152.3
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