CID 10632771

35990-53-5

Structural Information

Molecular Formula

C₁₂H₁₅NO₃

SMILES

CCOC(=O)CC1COC2=CC=CC=C2N1

InChI

InChI=1S/C12H15NO3/c1-2-15-12(14)7-9-8-16-11-6-4-3-5-10(11)13-9/h3-6,9,13H,2,7-8H2,1H3

InChIKey

LMUDHTHBENVWHS-UHFFFAOYSA-N

Compound name

ethyl 2-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 221.1052 Da
Monoisotopic Mass: 1.9
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]+	222.112476	148.5
[M+Na]+	244.094418	154.5
[M-H]-	220.097924	150.2
[M+NH4]+	239.139023	164.4
[M+K]+	260.068358	153.0
[M+H-H2O]+	204.102460	141.4
[M+HCOO]-	266.103401	165.2
[M+CH3COO]-	280.119051	185.2
[M+Na-2H]-	242.079866	154.9
[M]+	221.10465142	147.9
[M]-	221.10574858	147.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe