CID 3055706

72766-05-3

Structural Information

Molecular Formula

C₁₄H₁₇NO₄

SMILES

CCC(C1=CC2=C(C=C1)OCCNC2=O)C(=O)OC

InChI

InChI=1S/C14H17NO4/c1-3-10(14(17)18-2)9-4-5-12-11(8-9)13(16)15-6-7-19-12/h4-5,8,10H,3,6-7H2,1-2H3,(H,15,16)

InChIKey

LJEMVHZWOBIZSD-UHFFFAOYSA-N

Compound name

methyl 2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 263.11575 Da
Monoisotopic Mass: 1.7
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]+	264.123026	153.9
[M+Na]+	286.104968	158.5
[M-H]-	262.108474	157.2
[M+NH4]+	281.149573	167.3
[M+K]+	302.078908	161.8
[M+H-H2O]+	246.113010	147.7
[M+HCOO]-	308.113951	169.0
[M+CH3COO]-	322.129601	195.7
[M+Na-2H]-	284.090416	157.4
[M]+	263.11520142	151.6
[M]-	263.11629858	151.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.