CID 6445825

1-propanamine, n,n-dimethyl-3-thieno(3,2-c)(2)benzothiepin-10(5h)-ylidene-, 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]+ 302.103176 171.9
[M+Na]+ 324.085118 177.5
[M-H]- 300.088624 178.7
[M+NH4]+ 319.129723 190.9
[M+K]+ 340.059058 176.0
[M+H-H2O]+ 284.093160 167.4
[M+HCOO]- 346.094101 183.2
[M+CH3COO]- 360.109751 182.2
[M+Na-2H]- 322.070566 171.7
[M]+ 301.09535142 172.2
[M]- 301.09644858 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.