CID 59604947

1205750-23-7

Structural Information

Molecular Formula

C₁₁H₁₃NO₃

SMILES

COC(=O)C1=CC2=C(C=C1)OCCNC2

InChI

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

InChIKey

LQFQIFFNTMBWRJ-UHFFFAOYSA-N

Compound name

methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
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	139.3
[M+Na]+	230.07876	144.3
[M-H]-	206.08226	142.6
[M+NH4]+	225.12336	154.7
[M+K]+	246.05270	147.4
[M+H-H2O]+	190.08680	133.4
[M+HCOO]-	252.08774	156.0
[M+CH3COO]-	266.10339	183.9
[M+Na-2H]-	228.06421	146.0
[M]+	207.08899	135.4
[M]-	207.09009	135.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe