CID 54234

Brn 4538686

Structural Information

Molecular Formula
C19H17NO4
SMILES
CC1=CC=C(C=C1)C2=NC3=C(C=CC(=C3)C(C)C(=O)OC)OC2=O
InChI
InChI=1S/C19H17NO4/c1-11-4-6-13(7-5-11)17-19(22)24-16-9-8-14(10-15(16)20-17)12(2)18(21)23-3/h4-10,12H,1-3H3
InChIKey
WLMOKEHTSFINNA-UHFFFAOYSA-N
Compound name
methyl 2-[3-(4-methylphenyl)-2-oxo-1,4-benzoxazin-6-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.11575 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.123026 174.4
[M+Na]+ 346.104968 183.6
[M-H]- 322.108474 182.0
[M+NH4]+ 341.149573 186.9
[M+K]+ 362.078908 181.2
[M+H-H2O]+ 306.113010 165.2
[M+HCOO]- 368.113951 193.6
[M+CH3COO]- 382.129601 210.1
[M+Na-2H]- 344.090416 178.4
[M]+ 323.11520142 179.5
[M]- 323.11629858 179.5
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.