CID 3087413

2-(4-methylphenyl)-3-(4-((phenylmethylene)amino)benzoyl)-2,3-dihydro-4h-1,3-benzoxazin-4-one

Structural Information

Molecular Formula
C29H22N2O3
SMILES
CC1=CC=C(C=C1)C2N(C(=O)C3=CC=CC=C3O2)C(=O)C4=CC=C(C=C4)N=CC5=CC=CC=C5
InChI
InChI=1S/C29H22N2O3/c1-20-11-13-23(14-12-20)29-31(28(33)25-9-5-6-10-26(25)34-29)27(32)22-15-17-24(18-16-22)30-19-21-7-3-2-4-8-21/h2-19,29H,1H3
InChIKey
UWBYPEQKRNTKSS-UHFFFAOYSA-N
Compound name
3-[4-(benzylideneamino)benzoyl]-2-(4-methylphenyl)-2H-1,3-benzoxazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.16306 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.17034 212.6
[M+Na]+ 469.15228 218.6
[M-H]- 445.15578 225.7
[M+NH4]+ 464.19688 218.7
[M+K]+ 485.12622 212.8
[M+H-H2O]+ 429.16032 198.8
[M+HCOO]- 491.16126 230.7
[M+CH3COO]- 505.17691 220.7
[M+Na-2H]- 467.13773 214.6
[M]+ 446.16251 212.0
[M]- 446.16361 212.0
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.