CID 3040335

52042-38-3

Structural Information

Molecular Formula
C16H18ClNO6
SMILES
CC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CC(COC(=O)C)OC(=O)C
InChI
InChI=1S/C16H18ClNO6/c1-9-16(21)18(14-6-12(17)4-5-15(14)23-9)7-13(24-11(3)20)8-22-10(2)19/h4-6,9,13H,7-8H2,1-3H3
InChIKey
CJAXQZGHZVIAQW-UHFFFAOYSA-N
Compound name
[2-acetyloxy-3-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

355.08228 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.08956 175.3
[M+Na]+ 378.07150 183.2
[M-H]- 354.07500 179.1
[M+NH4]+ 373.11610 187.8
[M+K]+ 394.04544 181.9
[M+H-H2O]+ 338.07954 168.9
[M+HCOO]- 400.08048 186.7
[M+CH3COO]- 414.09613 213.4
[M+Na-2H]- 376.05695 176.0
[M]+ 355.08173 183.2
[M]- 355.08283 183.2
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

patents stripe