CID 3078879

123172-51-0

Structural Information

Molecular Formula
C16H12ClNO3
SMILES
CC1C(=O)NC2=C(O1)C=C(C=C2)C(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H12ClNO3/c1-9-16(20)18-13-7-4-11(8-14(13)21-9)15(19)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,18,20)
InChIKey
MAQISQMPSBDBBP-UHFFFAOYSA-N
Compound name
7-(4-chlorobenzoyl)-2-methyl-4H-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.05057 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.057846 165.7
[M+Na]+ 324.039788 175.0
[M-H]- 300.043294 171.3
[M+NH4]+ 319.084393 179.3
[M+K]+ 340.013728 169.9
[M+H-H2O]+ 284.047830 158.2
[M+HCOO]- 346.048771 177.8
[M+CH3COO]- 360.064421 176.9
[M+Na-2H]- 322.025236 169.6
[M]+ 301.05002142 166.7
[M]- 301.05111858 166.7
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.