CID 51753

Vufb-8.066

Structural Information

Molecular Formula
C18H21NS2
SMILES
CN(C)CCSC1C2=CC=CC=C2CSC3=CC=CC=C13
InChI
InChI=1S/C18H21NS2/c1-19(2)11-12-20-18-15-8-4-3-7-14(15)13-21-17-10-6-5-9-16(17)18/h3-10,18H,11-13H2,1-2H3
InChIKey
URTZTFXEBYPGOC-UHFFFAOYSA-N
Compound name
2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.11154 Da
Monoisotopic Mass

4.2
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.