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]+ 260.073976 154.4
[M+Na]+ 282.055918 161.3
[M-H]- 258.059424 158.3
[M+NH4]+ 277.100523 171.4
[M+K]+ 298.029858 160.9
[M+H-H2O]+ 242.063960 150.5
[M+HCOO]- 304.064901 167.8
[M+CH3COO]- 318.080551 165.2
[M+Na-2H]- 280.041366 158.4
[M]+ 259.06615142 150.8
[M]- 259.06724858 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.