CID 385601

2-(4-tert-butylphenyl)-4h-3,1-benzoxazin-4-one

Structural Information

Molecular Formula
C18H17NO2
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=O)O2
InChI
InChI=1S/C18H17NO2/c1-18(2,3)13-10-8-12(9-11-13)16-19-15-7-5-4-6-14(15)17(20)21-16/h4-11H,1-3H3
InChIKey
INMWPCXDYPLTBA-UHFFFAOYSA-N
Compound name
2-(4-tert-butylphenyl)-3,1-benzoxazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

27
Patents

279.12592 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.133196 165.2
[M+Na]+ 302.115138 175.2
[M-H]- 278.118644 172.8
[M+NH4]+ 297.159743 179.9
[M+K]+ 318.089078 171.6
[M+H-H2O]+ 262.123180 156.8
[M+HCOO]- 324.124121 184.7
[M+CH3COO]- 338.139771 201.0
[M+Na-2H]- 300.100586 173.5
[M]+ 279.12537142 168.2
[M]- 279.12646858 168.2
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

patents stripe