CID 122438029

1205750-18-0

Structural Information

Molecular Formula

C₁₁H₁₃NO₃

SMILES

COC(=O)C1=CC2=C(CNCCO2)C=C1

InChI

InChI=1S/C11H13NO3/c1-14-11(13)8-2-3-9-7-12-4-5-15-10(9)6-8/h2-3,6,12H,4-5,7H2,1H3

InChIKey

DGPWWCMQNMOMRY-UHFFFAOYSA-N

Compound name

methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 53
Patents: 207.08954 Da
Monoisotopic Mass: 0.9
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]+	208.09682	143.2
[M+Na]+	230.07876	153.0
[M+NH4]+	225.12336	150.1
[M+K]+	246.05270	149.6
[M-H]-	206.08226	145.0
[M+Na-2H]-	228.06421	147.5
[M]+	207.08899	145.0
[M]-	207.09009	145.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe