CID 3067724

N,n-dimethyl-11h-dibenzo(b,e)(1,4)dithiepin-11-ethanamine oxalate

Structural Information

Molecular Formula
C17H19NS2
SMILES
CN(C)CCC1C2=CC=CC=C2SC3=CC=CC=C3S1
InChI
InChI=1S/C17H19NS2/c1-18(2)12-11-15-13-7-3-4-8-14(13)19-16-9-5-6-10-17(16)20-15/h3-10,15H,11-12H2,1-2H3
InChIKey
LIABTKMSNBPDSF-UHFFFAOYSA-N
Compound name
2-(6H-benzo[c][1,5]benzodithiepin-6-yl)-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

301.0959 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.103176 167.3
[M+Na]+ 324.085118 172.1
[M-H]- 300.088624 173.6
[M+NH4]+ 319.129723 184.3
[M+K]+ 340.059058 171.5
[M+H-H2O]+ 284.093160 162.2
[M+HCOO]- 346.094101 177.6
[M+CH3COO]- 360.109751 177.2
[M+Na-2H]- 322.070566 169.9
[M]+ 301.09535142 167.2
[M]- 301.09644858 167.2
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

patents stripe