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]+ 310.107376 170.1
[M+Na]+ 332.089318 180.1
[M-H]- 308.092824 177.8
[M+NH4]+ 327.133923 183.3
[M+K]+ 348.063258 177.3
[M+H-H2O]+ 292.097360 160.9
[M+HCOO]- 354.098301 190.6
[M+CH3COO]- 368.113951 206.2
[M+Na-2H]- 330.074766 175.7
[M]+ 309.09955142 175.4
[M]- 309.10064858 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.