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]+ 244.079076 150.9
[M+Na]+ 266.061018 157.7
[M-H]- 242.064524 155.9
[M+NH4]+ 261.105623 169.0
[M+K]+ 282.034958 157.1
[M+H-H2O]+ 226.069060 146.9
[M+HCOO]- 288.070001 165.6
[M+CH3COO]- 302.085651 162.2
[M+Na-2H]- 264.046466 155.7
[M]+ 243.07125142 147.2
[M]- 243.07234858 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.