CID 205173

17532-01-3

Structural Information

Molecular Formula
C18H25NOS2
SMILES
CC(CN1CCCCCC1)C(C2=CSC=C2)(C3=CSC=C3)O
InChI
InChI=1S/C18H25NOS2/c1-15(12-19-8-4-2-3-5-9-19)18(20,16-6-10-21-13-16)17-7-11-22-14-17/h6-7,10-11,13-15,20H,2-5,8-9,12H2,1H3
InChIKey
IOAHWRFMOVLUQC-UHFFFAOYSA-N
Compound name
3-(azepan-1-yl)-2-methyl-1,1-di(thiophen-3-yl)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.13776 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.14504 185.1
[M+Na]+ 358.12698 187.8
[M-H]- 334.13048 192.3
[M+NH4]+ 353.17158 199.4
[M+K]+ 374.10092 186.9
[M+H-H2O]+ 318.13502 178.7
[M+HCOO]- 380.13596 192.8
[M+CH3COO]- 394.15161 193.1
[M+Na-2H]- 356.11243 179.9
[M]+ 335.13721 181.3
[M]- 335.13831 181.3
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.