CID 44122550

2680537-06-6

Structural Information

Molecular Formula

C₁₀H₁₃NO

SMILES

CC1=C2C(=CC=C1)CNCCO2

InChI

InChI=1S/C10H13NO/c1-8-3-2-4-9-7-11-5-6-12-10(8)9/h2-4,11H,5-7H2,1H3

InChIKey

YPAQLPJMIOXAQF-UHFFFAOYSA-N

Compound name

9-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 163.09972 Da
Monoisotopic Mass: 1.4
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]+	164.106996	129.8
[M+Na]+	186.088938	135.3
[M-H]-	162.092444	133.1
[M+NH4]+	181.133543	147.1
[M+K]+	202.062878	137.3
[M+H-H2O]+	146.096980	124.3
[M+HCOO]-	208.097921	147.1
[M+CH3COO]-	222.113571	142.0
[M+Na-2H]-	184.074386	138.1
[M]+	163.09917142	124.2
[M]-	163.10026858	124.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe