CID 54226

Brn 4539782

Structural Information

Molecular Formula
C17H12ClNO4
SMILES
COC(=O)CC1=CC2=C(C=C1)OC(=O)C(=N2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H12ClNO4/c1-22-15(20)9-10-2-7-14-13(8-10)19-16(17(21)23-14)11-3-5-12(18)6-4-11/h2-8H,9H2,1H3
InChIKey
HPFAEXOCBAFUKT-UHFFFAOYSA-N
Compound name
methyl 2-[3-(4-chlorophenyl)-2-oxo-1,4-benzoxazin-6-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.04547 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.05275 171.3
[M+Na]+ 352.03469 182.5
[M-H]- 328.03819 179.0
[M+NH4]+ 347.07929 184.6
[M+K]+ 368.00863 178.4
[M+H-H2O]+ 312.04273 162.9
[M+HCOO]- 374.04367 187.6
[M+CH3COO]- 388.05932 206.9
[M+Na-2H]- 350.02014 177.1
[M]+ 329.04492 178.7
[M]- 329.04602 178.7
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.