CID 3078840

Vufb-17031

Structural Information

Molecular Formula
C17H21NS2
SMILES
CN(C)CCCC1C2=C(SCC3=CC=CC=C13)SC=C2
InChI
InChI=1S/C17H21NS2/c1-18(2)10-5-8-15-14-7-4-3-6-13(14)12-20-17-16(15)9-11-19-17/h3-4,6-7,9,11,15H,5,8,10,12H2,1-2H3
InChIKey
YFSRNXPHHJLMCX-UHFFFAOYSA-N
Compound name
3-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

303.11154 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.11882 171.8
[M+Na]+ 326.10076 177.0
[M-H]- 302.10426 178.5
[M+NH4]+ 321.14536 190.7
[M+K]+ 342.07470 176.1
[M+H-H2O]+ 286.10880 167.2
[M+HCOO]- 348.10974 183.0
[M+CH3COO]- 362.12539 182.0
[M+Na-2H]- 324.08621 171.7
[M]+ 303.11099 172.8
[M]- 303.11209 172.8
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