CID 25400589

Chembl5963073

Structural Information

Molecular Formula
C17H14ClNO4
SMILES
CCOC1=C(C=C2C(=C1)C(=O)OC(=N2)C3=CC=CC=C3Cl)OC
InChI
InChI=1S/C17H14ClNO4/c1-3-22-15-8-11-13(9-14(15)21-2)19-16(23-17(11)20)10-6-4-5-7-12(10)18/h4-9H,3H2,1-2H3
InChIKey
WYFUNPGYPSDKCF-UHFFFAOYSA-N
Compound name
2-(2-chlorophenyl)-6-ethoxy-7-methoxy-3,1-benzoxazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

331.06113 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.06841 172.8
[M+Na]+ 354.05035 184.8
[M-H]- 330.05385 180.6
[M+NH4]+ 349.09495 186.4
[M+K]+ 370.02429 180.9
[M+H-H2O]+ 314.05839 164.3
[M+HCOO]- 376.05933 189.8
[M+CH3COO]- 390.07498 208.6
[M+Na-2H]- 352.03580 178.9
[M]+ 331.06058 181.8
[M]- 331.06168 181.8
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