CID 39496

Brn 2736243

Structural Information

Molecular Formula

C₁₃H₁₉NO₃

SMILES

COC1=C(C(=C2CC(CCCC2=C1)N)O)OC

InChI

InChI=1S/C13H19NO3/c1-16-11-6-8-4-3-5-9(14)7-10(8)12(15)13(11)17-2/h6,9,15H,3-5,7,14H2,1-2H3

InChIKey

CRYDBSUOPZRYDG-UHFFFAOYSA-N

Compound name

6-amino-2,3-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 237.13649 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]+	238.143766	149.6
[M+Na]+	260.125708	155.2
[M-H]-	236.129214	153.7
[M+NH4]+	255.170313	166.7
[M+K]+	276.099648	157.7
[M+H-H2O]+	220.133750	144.8
[M+HCOO]-	282.134691	168.7
[M+CH3COO]-	296.150341	195.2
[M+Na-2H]-	258.111156	152.9
[M]+	237.13594142	146.2
[M]-	237.13703858	146.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.