CID 3079207

(+-)-n-methyl-2-(2-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-ylthio)ethylamine hydrochloride

Structural Information

Molecular Formula
C17H18ClNS2
SMILES
CNCCSC1CC2=C(C=CC(=C2)Cl)SC3=CC=CC=C13
InChI
InChI=1S/C17H18ClNS2/c1-19-8-9-20-17-11-12-10-13(18)6-7-15(12)21-16-5-3-2-4-14(16)17/h2-7,10,17,19H,8-9,11H2,1H3
InChIKey
QIXGKOOQAPYTEG-UHFFFAOYSA-N
Compound name
2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]-N-methylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.05692 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.06420 172.5
[M+Na]+ 358.04614 179.2
[M-H]- 334.04964 177.6
[M+NH4]+ 353.09074 188.9
[M+K]+ 374.02008 176.4
[M+H-H2O]+ 318.05418 168.1
[M+HCOO]- 380.05512 178.4
[M+CH3COO]- 394.07077 182.0
[M+Na-2H]- 356.03159 174.9
[M]+ 335.05637 173.4
[M]- 335.05747 173.4
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.