CID 3067726

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

Structural Information

Molecular Formula
C18H21NS2
SMILES
CN(C)CCCC1C2=CC=CC=C2SC3=CC=CC=C3S1
InChI
InChI=1S/C18H21NS2/c1-19(2)13-7-12-16-14-8-3-4-9-15(14)20-17-10-5-6-11-18(17)21-16/h3-6,8-11,16H,7,12-13H2,1-2H3
InChIKey
MUBRJEKKJANJNX-UHFFFAOYSA-N
Compound name
3-(6H-benzo[c][1,5]benzodithiepin-6-yl)-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1
Patents

315.11154 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.11882 171.4
[M+Na]+ 338.10076 175.8
[M-H]- 314.10426 177.5
[M+NH4]+ 333.14536 187.8
[M+K]+ 354.07470 175.0
[M+H-H2O]+ 298.10880 166.1
[M+HCOO]- 360.10974 181.4
[M+CH3COO]- 374.12539 180.9
[M+Na-2H]- 336.08621 173.6
[M]+ 315.11099 171.6
[M]- 315.11209 171.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe