CID 3011113

6,9-dimethoxy-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₂S

SMILES

COC1=C2CCC3=C(C2=C(C=C1)OC)N=NS3

InChI

InChI=1S/C12H12N2O2S/c1-15-8-4-5-9(16-2)11-7(8)3-6-10-12(11)13-14-17-10/h4-5H,3,6H2,1-2H3

InChIKey

FLBOSFRLABEJAV-UHFFFAOYSA-N

Compound name

6,9-dimethoxy-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 248.06195 Da
Monoisotopic Mass: 2.4
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]+	249.069226	151.8
[M+Na]+	271.051168	162.9
[M-H]-	247.054674	155.4
[M+NH4]+	266.095773	171.6
[M+K]+	287.025108	159.4
[M+H-H2O]+	231.059210	145.4
[M+HCOO]-	293.060151	167.5
[M+CH3COO]-	307.075801	164.8
[M+Na-2H]-	269.036616	156.1
[M]+	248.06140142	157.5
[M]-	248.06249858	157.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.