CID 3079209

(+-)-n,n-dimethyl-3-(2-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-ylthio)propylamine maleate

Structural Information

Molecular Formula
C19H22ClNS2
SMILES
CN(C)CCCSC1CC2=C(C=CC(=C2)Cl)SC3=CC=CC=C13
InChI
InChI=1S/C19H22ClNS2/c1-21(2)10-5-11-22-19-13-14-12-15(20)8-9-17(14)23-18-7-4-3-6-16(18)19/h3-4,6-9,12,19H,5,10-11,13H2,1-2H3
InChIKey
UGOTXSLCXOYVGG-UHFFFAOYSA-N
Compound name
3-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.08823 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.09551 180.6
[M+Na]+ 386.07745 186.6
[M-H]- 362.08095 186.7
[M+NH4]+ 381.12205 196.5
[M+K]+ 402.05139 184.6
[M+H-H2O]+ 346.08549 175.7
[M+HCOO]- 408.08643 186.3
[M+CH3COO]- 422.10208 189.9
[M+Na-2H]- 384.06290 181.7
[M]+ 363.08768 183.4
[M]- 363.08878 183.4
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.