CID 3040336

52042-39-4

Structural Information

Molecular Formula
C17H20ClNO6
SMILES
CCC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CC(COC(=O)C)OC(=O)C
InChI
InChI=1S/C17H20ClNO6/c1-4-15-17(22)19(14-7-12(18)5-6-16(14)25-15)8-13(24-11(3)21)9-23-10(2)20/h5-7,13,15H,4,8-9H2,1-3H3
InChIKey
CUNNHZBFIUJUCH-UHFFFAOYSA-N
Compound name
[2-acetyloxy-3-(6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl)propyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

369.0979 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.10518 180.1
[M+Na]+ 392.08712 187.5
[M-H]- 368.09062 183.6
[M+NH4]+ 387.13172 191.9
[M+K]+ 408.06106 186.0
[M+H-H2O]+ 352.09516 173.4
[M+HCOO]- 414.09610 191.1
[M+CH3COO]- 428.11175 216.3
[M+Na-2H]- 390.07257 180.2
[M]+ 369.09735 188.3
[M]- 369.09845 188.3
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