CID 371951

Nsc646708

Structural Information

Molecular Formula

C₁₀H₉NO₂

SMILES

CC1=NC=C(C2=CC=CC=C2O1)O

InChI

InChI=1S/C10H9NO2/c1-7-11-6-9(12)8-4-2-3-5-10(8)13-7/h2-6,12H,1H3

InChIKey

BRJXQLDKTUBNFR-UHFFFAOYSA-N

Compound name

2-methyl-1,3-benzoxazepin-5-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 175.06332 Da
Monoisotopic Mass: 1.2
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]+	176.07060	130.3
[M+Na]+	198.05254	138.8
[M-H]-	174.05604	134.9
[M+NH4]+	193.09714	147.7
[M+K]+	214.02648	141.4
[M+H-H2O]+	158.06058	125.2
[M+HCOO]-	220.06152	150.7
[M+CH3COO]-	234.07717	144.0
[M+Na-2H]-	196.03799	139.9
[M]+	175.06277	129.3
[M]-	175.06387	129.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.