CID 54228

Brn 4531335

Structural Information

Molecular Formula
C18H15NO4
SMILES
CC1=CC=C(C=C1)C2=NC3=C(C=CC(=C3)CC(=O)OC)OC2=O
InChI
InChI=1S/C18H15NO4/c1-11-3-6-13(7-4-11)17-18(21)23-15-8-5-12(9-14(15)19-17)10-16(20)22-2/h3-9H,10H2,1-2H3
InChIKey
XRNMFZFFAQJGKU-UHFFFAOYSA-N
Compound name
methyl 2-[3-(4-methylphenyl)-2-oxo-1,4-benzoxazin-6-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.1001 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.10738 170.1
[M+Na]+ 332.08932 180.1
[M-H]- 308.09282 177.8
[M+NH4]+ 327.13392 183.3
[M+K]+ 348.06326 177.3
[M+H-H2O]+ 292.09736 160.9
[M+HCOO]- 354.09830 190.6
[M+CH3COO]- 368.11395 206.2
[M+Na-2H]- 330.07477 175.7
[M]+ 309.09955 175.4
[M]- 309.10065 175.4
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.