CID 3042057

Fs-154

Structural Information

Molecular Formula

C₁₈H₁₉NO₃

SMILES

COC1=CC(=CC2=C1OCN(C2)CCC3=CC=CC=C3)C=O

InChI

InChI=1S/C18H19NO3/c1-21-17-10-15(12-20)9-16-11-19(13-22-18(16)17)8-7-14-5-3-2-4-6-14/h2-6,9-10,12H,7-8,11,13H2,1H3

InChIKey

HUQZMCVFCWIQCI-UHFFFAOYSA-N

Compound name

8-methoxy-3-(2-phenylethyl)-2,4-dihydro-1,3-benzoxazine-6-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 297.1365 Da
Monoisotopic Mass: 3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	298.143776	169.5
[M+Na]+	320.125718	176.6
[M-H]-	296.129224	175.8
[M+NH4]+	315.170323	182.9
[M+K]+	336.099658	173.5
[M+H-H2O]+	280.133760	160.1
[M+HCOO]-	342.134701	187.9
[M+CH3COO]-	356.150351	203.9
[M+Na-2H]-	318.111166	175.0
[M]+	297.13595142	171.5
[M]-	297.13704858	171.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe