CID 3055939

Vufb-10116

Structural Information

Molecular Formula
C19H23NS2
SMILES
CN(C)CCCSC1C2=CC=CC=C2CSC3=CC=CC=C13
InChI
InChI=1S/C19H23NS2/c1-20(2)12-7-13-21-19-16-9-4-3-8-15(16)14-22-18-11-6-5-10-17(18)19/h3-6,8-11,19H,7,12-14H2,1-2H3
InChIKey
JBGKRLIYETYUJN-UHFFFAOYSA-N
Compound name
3-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.1272 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.13448 175.5
[M+Na]+ 352.11642 179.4
[M-H]- 328.11992 181.4
[M+NH4]+ 347.16102 191.4
[M+K]+ 368.09036 178.5
[M+H-H2O]+ 312.12446 170.0
[M+HCOO]- 374.12540 185.2
[M+CH3COO]- 388.14105 184.6
[M+Na-2H]- 350.10187 177.2
[M]+ 329.12665 175.9
[M]- 329.12775 175.9
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.