CID 6445825

N,n-dimethyl-3-thieno(3,2-c)(2)benzothiepin-10(5h)-ylidene-1-propanamine hydrochloride

Structural Information

Molecular Formula
C17H19NS2
SMILES
CN(C)CC/C=C/1\C2=CC=CC=C2CSC3=C1SC=C3
InChI
InChI=1S/C17H19NS2/c1-18(2)10-5-8-15-14-7-4-3-6-13(14)12-20-16-9-11-19-17(15)16/h3-4,6-9,11H,5,10,12H2,1-2H3/b15-8+
InChIKey
UHWBCOPIHIEEJS-OVCLIPMQSA-N
Compound name
(3E)-N,N-dimethyl-3-(5H-thieno[3,2-c][2]benzothiepin-10-ylidene)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.0959 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.10318 171.9
[M+Na]+ 324.08512 177.5
[M-H]- 300.08862 178.7
[M+NH4]+ 319.12972 190.9
[M+K]+ 340.05906 176.0
[M+H-H2O]+ 284.09316 167.4
[M+HCOO]- 346.09410 183.2
[M+CH3COO]- 360.10975 182.2
[M+Na-2H]- 322.07057 171.7
[M]+ 301.09535 172.2
[M]- 301.09645 172.2
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.