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

14
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 190.1
[M+Na]+ 414.10787 197.0
[M-H]- 390.11137 195.2
[M+NH4]+ 409.15247 200.2
[M+K]+ 430.08181 193.4
[M+H-H2O]+ 374.11591 182.1
[M+HCOO]- 436.11685 198.9
[M+CH3COO]- 450.13250 218.3
[M+Na-2H]- 412.09332 189.5
[M]+ 391.11810 193.8
[M]- 391.11920 193.8
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