CID 54227

Brn 4539779

Structural Information

Molecular Formula
C17H12FNO4
SMILES
COC(=O)CC1=CC2=C(C=C1)OC(=O)C(=N2)C3=CC=C(C=C3)F
InChI
InChI=1S/C17H12FNO4/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
RWKOWSMSXFGAMT-UHFFFAOYSA-N
Compound name
methyl 2-[3-(4-fluorophenyl)-2-oxo-1,4-benzoxazin-6-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.07504 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.08232 168.8
[M+Na]+ 336.06426 179.3
[M-H]- 312.06776 175.3
[M+NH4]+ 331.10886 181.8
[M+K]+ 352.03820 176.2
[M+H-H2O]+ 296.07230 158.8
[M+HCOO]- 358.07324 188.6
[M+CH3COO]- 372.08889 205.9
[M+Na-2H]- 334.04971 174.4
[M]+ 313.07449 172.8
[M]- 313.07559 172.8
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

No patent data available for this compound.