CID 3087784

Brn 5977550

Structural Information

Molecular Formula
C16H12ClNO3
SMILES
CN1C(=O)COC2=C1C=CC(=C2)C(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H12ClNO3/c1-18-13-7-4-11(8-14(13)21-9-15(18)19)16(20)10-2-5-12(17)6-3-10/h2-8H,9H2,1H3
InChIKey
COBYWFSQIXISJJ-UHFFFAOYSA-N
Compound name
7-(4-chlorobenzoyl)-4-methyl-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.05057 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.057846 165.3
[M+Na]+ 324.039788 175.1
[M-H]- 300.043294 172.4
[M+NH4]+ 319.084393 179.7
[M+K]+ 340.013728 170.8
[M+H-H2O]+ 284.047830 157.5
[M+HCOO]- 346.048771 179.0
[M+CH3COO]- 360.064421 177.2
[M+Na-2H]- 322.025236 169.7
[M]+ 301.05002142 168.2
[M]- 301.05111858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.