CID 84620919

1782803-30-8

Structural Information

Molecular Formula

C₁₂H₁₇NO₂

SMILES

CC1(CNCC2=C(O1)C=CC(=C2)OC)C

InChI

InChI=1S/C12H17NO2/c1-12(2)8-13-7-9-6-10(14-3)4-5-11(9)15-12/h4-6,13H,7-8H2,1-3H3

InChIKey

QXGAQSSSPHTUHU-UHFFFAOYSA-N

Compound name

7-methoxy-2,2-dimethyl-4,5-dihydro-3H-1,4-benzoxazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 207.12593 Da
Monoisotopic Mass: 1.6
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]+	208.133206	142.0
[M+Na]+	230.115148	148.4
[M-H]-	206.118654	145.7
[M+NH4]+	225.159753	159.8
[M+K]+	246.089088	150.5
[M+H-H2O]+	190.123190	136.3
[M+HCOO]-	252.124131	158.8
[M+CH3COO]-	266.139781	185.9
[M+Na-2H]-	228.100596	149.5
[M]+	207.12538142	139.0
[M]-	207.12647858	139.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe