CID 54231

Brn 4545169

Structural Information

Molecular Formula
C18H14ClNO4
SMILES
CC(C1=CC2=C(C=C1)OC(=O)C(=N2)C3=CC=C(C=C3)Cl)C(=O)OC
InChI
InChI=1S/C18H14ClNO4/c1-10(17(21)23-2)12-5-8-15-14(9-12)20-16(18(22)24-15)11-3-6-13(19)7-4-11/h3-10H,1-2H3
InChIKey
XUTNGYIMWPBOHJ-UHFFFAOYSA-N
Compound name
methyl 2-[3-(4-chlorophenyl)-2-oxo-1,4-benzoxazin-6-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.06113 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.068406 175.3
[M+Na]+ 366.050348 185.7
[M-H]- 342.053854 182.9
[M+NH4]+ 361.094953 188.0
[M+K]+ 382.024288 182.0
[M+H-H2O]+ 326.058390 167.0
[M+HCOO]- 388.059331 190.3
[M+CH3COO]- 402.074981 210.8
[M+Na-2H]- 364.035796 179.5
[M]+ 343.06058142 182.5
[M]- 343.06167858 182.5
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

No patent data available for this compound.