CID 3065901

Brn 5983687

Structural Information

Molecular Formula

C₁₇H₁₆N₂O₃

SMILES

COC(=O)CC1=CC=C(C=C1)NC2=NC3=CC=CC=C3OC2

InChI

InChI=1S/C17H16N2O3/c1-21-17(20)10-12-6-8-13(9-7-12)18-16-11-22-15-5-3-2-4-14(15)19-16/h2-9H,10-11H2,1H3,(H,18,19)

InChIKey

XZVUMEISKPCOHJ-UHFFFAOYSA-N

Compound name

methyl 2-[4-(2H-1,4-benzoxazin-3-ylamino)phenyl]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 296.1161 Da
Monoisotopic Mass: 2.3
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]+	297.123376	167.9
[M+Na]+	319.105318	174.5
[M-H]-	295.108824	174.5
[M+NH4]+	314.149923	180.8
[M+K]+	335.079258	171.9
[M+H-H2O]+	279.113360	158.4
[M+HCOO]-	341.114301	188.1
[M+CH3COO]-	355.129951	204.0
[M+Na-2H]-	317.090766	175.1
[M]+	296.11555142	169.2
[M]-	296.11664858	169.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.