CID 28158

10,11-dihydro-11-aminodibenzo(b,f)thiepin-10-ol hydrochloride hydrate

Structural Information

Molecular Formula
C14H13NOS
SMILES
C1=CC=C2C(=C1)C(C(C3=CC=CC=C3S2)O)N
InChI
InChI=1S/C14H13NOS/c15-13-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)14(13)16/h1-8,13-14,16H,15H2
InChIKey
UBBRHHMRSVAKBS-UHFFFAOYSA-N
Compound name
6-amino-5,6-dihydrobenzo[b][1]benzothiepin-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.0718 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.07908 150.9
[M+Na]+ 266.06102 157.7
[M-H]- 242.06452 155.9
[M+NH4]+ 261.10562 169.0
[M+K]+ 282.03496 157.1
[M+H-H2O]+ 226.06906 146.9
[M+HCOO]- 288.07000 165.6
[M+CH3COO]- 302.08565 162.2
[M+Na-2H]- 264.04647 155.7
[M]+ 243.07125 147.2
[M]- 243.07235 147.2
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.