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

1
Patents

301.0959 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.10318 167.3
[M+Na]+ 324.08512 172.1
[M-H]- 300.08862 173.6
[M+NH4]+ 319.12972 184.3
[M+K]+ 340.05906 171.5
[M+H-H2O]+ 284.09316 162.2
[M+HCOO]- 346.09410 177.6
[M+CH3COO]- 360.10975 177.2
[M+Na-2H]- 322.07057 169.9
[M]+ 301.09535 167.2
[M]- 301.09645 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