CID 205167

1-propanol, 1,1-di(thien-3-yl)-3-(hexahydro-1-azepinyl)-, hydrobromide

Structural Information

Molecular Formula
C17H23NOS2
SMILES
C1CCCN(CC1)CCC(C2=CSC=C2)(C3=CSC=C3)O
InChI
InChI=1S/C17H23NOS2/c19-17(15-5-11-20-13-15,16-6-12-21-14-16)7-10-18-8-3-1-2-4-9-18/h5-6,11-14,19H,1-4,7-10H2
InChIKey
PAMGRHJJOKTPME-UHFFFAOYSA-N
Compound name
3-(azepan-1-yl)-1,1-di(thiophen-3-yl)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.1221 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.12938 181.7
[M+Na]+ 344.11132 185.2
[M-H]- 320.11482 189.0
[M+NH4]+ 339.15592 196.6
[M+K]+ 360.08526 183.9
[M+H-H2O]+ 304.11936 175.3
[M+HCOO]- 366.12030 190.7
[M+CH3COO]- 380.13595 190.2
[M+Na-2H]- 342.09677 177.6
[M]+ 321.12155 178.0
[M]- 321.12265 178.0
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.