CID 481578

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

Structural Information

Molecular Formula
C19H21NO2
SMILES
CC1=CC2=C(C=C1)N=C(OC2=O)C34CC5CC(C3)CC(C5)C4
InChI
InChI=1S/C19H21NO2/c1-11-2-3-16-15(4-11)17(21)22-18(20-16)19-8-12-5-13(9-19)7-14(6-12)10-19/h2-4,12-14H,5-10H2,1H3
InChIKey
JTGVLPYMCGYWOA-UHFFFAOYSA-N
Compound name
2-(1-adamantyl)-6-methyl-3,1-benzoxazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

295.15723 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.164506 163.0
[M+Na]+ 318.146448 167.0
[M-H]- 294.149954 162.0
[M+NH4]+ 313.191053 183.1
[M+K]+ 334.120388 163.0
[M+H-H2O]+ 278.154490 151.7
[M+HCOO]- 340.155431 167.1
[M+CH3COO]- 354.171081 170.9
[M+Na-2H]- 316.131896 173.7
[M]+ 295.15668142 164.4
[M]- 295.15777858 164.4
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.