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]+ 324.12303 174.4
[M+Na]+ 346.10497 183.6
[M-H]- 322.10847 182.0
[M+NH4]+ 341.14957 186.9
[M+K]+ 362.07891 181.2
[M+H-H2O]+ 306.11301 165.2
[M+HCOO]- 368.11395 193.6
[M+CH3COO]- 382.12960 210.1
[M+Na-2H]- 344.09042 178.4
[M]+ 323.11520 179.5
[M]- 323.11630 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.