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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.08962 158.4
[M+Na]+ 296.07156 164.9
[M-H]- 272.07506 162.6
[M+NH4]+ 291.11616 175.1
[M+K]+ 312.04550 164.5
[M+H-H2O]+ 256.07960 154.3
[M+HCOO]- 318.08054 172.1
[M+CH3COO]- 332.09619 169.0
[M+Na-2H]- 294.05701 162.8
[M]+ 273.08179 156.0
[M]- 273.08289 156.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.