CID 20612541

496024-43-2

Structural Information

Molecular Formula
C20H22ClNO5
SMILES
CCOC(=O)C1=C2C(=C(C(C1C3=CC=CC=C3Cl)C(=O)OC)C)OCCN2
InChI
InChI=1S/C20H22ClNO5/c1-4-26-20(24)16-15(12-7-5-6-8-13(12)21)14(19(23)25-3)11(2)18-17(16)22-9-10-27-18/h5-8,14-15,22H,4,9-10H2,1-3H3
InChIKey
ZTKBXGUJDFQQPS-UHFFFAOYSA-N
Compound name
5-O-ethyl 7-O-methyl 6-(2-chlorophenyl)-8-methyl-3,4,6,7-tetrahydro-2H-1,4-benzoxazine-5,7-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

391.11865 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.12593 189.5
[M+Na]+ 414.10787 202.7
[M+NH4]+ 409.15247 195.5
[M+K]+ 430.08181 196.7
[M-H]- 390.11137 192.9
[M+Na-2H]- 412.09332 192.7
[M]+ 391.11810 192.5
[M]- 391.11920 192.5
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