CID 468700

Ethyl 4-[(2-{[4-(ethoxycarbonyl)phenyl]imino}-2h-1,4-benzoxazin-3(4h)-ylidene)amino]benzoate

Structural Information

Molecular Formula
C26H23N3O5
SMILES
CCOC(=O)C1=CC=C(C=C1)NC2=NC3=CC=CC=C3OC2=NC4=CC=C(C=C4)C(=O)OCC
InChI
InChI=1S/C26H23N3O5/c1-3-32-25(30)17-9-13-19(14-10-17)27-23-24(34-22-8-6-5-7-21(22)29-23)28-20-15-11-18(12-16-20)26(31)33-4-2/h5-16H,3-4H2,1-2H3,(H,27,29)
InChIKey
MCFCZFXPKRONIU-UHFFFAOYSA-N
Compound name
ethyl 4-[[2-(4-ethoxycarbonylphenyl)imino-1,4-benzoxazin-3-yl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

457.16376 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.17104 211.6
[M+Na]+ 480.15298 217.2
[M-H]- 456.15648 222.4
[M+NH4]+ 475.19758 217.4
[M+K]+ 496.12692 214.3
[M+H-H2O]+ 440.16102 198.7
[M+HCOO]- 502.16196 233.0
[M+CH3COO]- 516.17761 239.9
[M+Na-2H]- 478.13843 215.8
[M]+ 457.16321 216.9
[M]- 457.16431 216.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.