CID 3045603

10,11-dihydro-10-aminodibenzo(b,f)thiepin-2,3-diol hydrobromide

Structural Information

Molecular Formula
C14H13NO2S
SMILES
C1C(C2=CC=CC=C2SC3=CC(=C(C=C31)O)O)N
InChI
InChI=1S/C14H13NO2S/c15-10-5-8-6-11(16)12(17)7-14(8)18-13-4-2-1-3-9(10)13/h1-4,6-7,10,16-17H,5,15H2
InChIKey
NMFJULSIFBBTIC-UHFFFAOYSA-N
Compound name
6-amino-5,6-dihydrobenzo[b][1]benzothiepine-2,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.0667 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.07398 154.4
[M+Na]+ 282.05592 161.3
[M-H]- 258.05942 158.3
[M+NH4]+ 277.10052 171.4
[M+K]+ 298.02986 160.9
[M+H-H2O]+ 242.06396 150.5
[M+HCOO]- 304.06490 167.8
[M+CH3COO]- 318.08055 165.2
[M+Na-2H]- 280.04137 158.4
[M]+ 259.06615 150.8
[M]- 259.06725 150.8
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.