CID 481577

2-(1-adamantyl)-6-bromo-3,1-benzoxazin-4-one

Structural Information

Molecular Formula
C18H18BrNO2
SMILES
C1C2CC3CC1CC(C2)(C3)C4=NC5=C(C=C(C=C5)Br)C(=O)O4
InChI
InChI=1S/C18H18BrNO2/c19-13-1-2-15-14(6-13)16(21)22-17(20-15)18-7-10-3-11(8-18)5-12(4-10)9-18/h1-2,6,10-12H,3-5,7-9H2
InChIKey
KSXWKSZURGMMPA-UHFFFAOYSA-N
Compound name
2-(1-adamantyl)-6-bromo-3,1-benzoxazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

359.0521 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.05938 172.3
[M+Na]+ 382.04132 178.7
[M-H]- 358.04482 173.9
[M+NH4]+ 377.08592 193.1
[M+K]+ 398.01526 169.5
[M+H-H2O]+ 342.04936 168.4
[M+HCOO]- 404.05030 175.5
[M+CH3COO]- 418.06595 181.5
[M+Na-2H]- 380.02677 183.3
[M]+ 359.05155 190.9
[M]- 359.05265 190.9
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

No patent data available for this compound.