CID 82647665

1803595-52-9

Structural Information

Molecular Formula

C₁₀H₁₃NO

SMILES

CC1CNCC2=CC=CC=C2O1

InChI

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

InChIKey

SMTCLMJGCOKJJI-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 60
Patents: 163.09972 Da
Monoisotopic Mass: 1.5
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]+	164.10700	129.8
[M+Na]+	186.08894	135.3
[M-H]-	162.09244	133.1
[M+NH4]+	181.13354	147.1
[M+K]+	202.06288	137.3
[M+H-H2O]+	146.09698	124.3
[M+HCOO]-	208.09792	147.1
[M+CH3COO]-	222.11357	142.0
[M+Na-2H]-	184.07439	138.1
[M]+	163.09917	124.2
[M]-	163.10027	124.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe