CID 3045605

10,11-dihydro-10-(methylamino)dibenzo(b,f)thiepin-2,3-diol hydrobromide hydrate (2:2:1)

Structural Information

Molecular Formula

C₁₅H₁₅NO₂S

SMILES

CNC1CC2=CC(=C(C=C2SC3=CC=CC=C13)O)O

InChI

InChI=1S/C15H15NO2S/c1-16-11-6-9-7-12(17)13(18)8-15(9)19-14-5-3-2-4-10(11)14/h2-5,7-8,11,16-18H,6H2,1H3

InChIKey

DDUMUMKSHXFMES-UHFFFAOYSA-N

Compound name

6-(methylamino)-5,6-dihydrobenzo[b][1]benzothiepine-2,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 273.08234 Da
Monoisotopic Mass: 2.7
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]+	274.089616	158.4
[M+Na]+	296.071558	164.9
[M-H]-	272.075064	162.6
[M+NH4]+	291.116163	175.1
[M+K]+	312.045498	164.5
[M+H-H2O]+	256.079600	154.3
[M+HCOO]-	318.080541	172.1
[M+CH3COO]-	332.096191	169.0
[M+Na-2H]-	294.057006	162.8
[M]+	273.08179142	156.0
[M]-	273.08288858	156.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.