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]+ 302.05785 165.7
[M+Na]+ 324.03979 175.0
[M-H]- 300.04329 171.3
[M+NH4]+ 319.08439 179.3
[M+K]+ 340.01373 169.9
[M+H-H2O]+ 284.04783 158.2
[M+HCOO]- 346.04877 177.8
[M+CH3COO]- 360.06442 176.9
[M+Na-2H]- 322.02524 169.6
[M]+ 301.05002 166.7
[M]- 301.05112 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.