CID 401148

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

Structural Information

Molecular Formula
C18H18ClNO2
SMILES
C1C2CC3CC1CC(C2)(C3)C4=NC5=C(C=C(C=C5)Cl)C(=O)O4
InChI
InChI=1S/C18H18ClNO2/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
KSKIXYBHDZMPGE-UHFFFAOYSA-N
Compound name
2-(1-adamantyl)-6-chloro-3,1-benzoxazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

315.1026 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.10988 165.2
[M+Na]+ 338.09182 170.6
[M-H]- 314.09532 164.2
[M+NH4]+ 333.13642 185.5
[M+K]+ 354.06576 165.8
[M+H-H2O]+ 298.09986 155.0
[M+HCOO]- 360.10080 165.6
[M+CH3COO]- 374.11645 173.3
[M+Na-2H]- 336.07727 176.0
[M]+ 315.10205 168.6
[M]- 315.10315 168.6
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.