CID 28582

3-(diethylamino)-1,1-di(thien-3-yl)-1-butanol hydrochloride

Structural Information

Molecular Formula
C16H23NOS2
SMILES
CCN(CC)C(C)CC(C1=CSC=C1)(C2=CSC=C2)O
InChI
InChI=1S/C16H23NOS2/c1-4-17(5-2)13(3)10-16(18,14-6-8-19-11-14)15-7-9-20-12-15/h6-9,11-13,18H,4-5,10H2,1-3H3
InChIKey
XHSKLJCKLKLRGY-UHFFFAOYSA-N
Compound name
3-(diethylamino)-1,1-di(thiophen-3-yl)butan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.1221 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.12938 176.2
[M+Na]+ 332.11132 182.9
[M-H]- 308.11482 183.2
[M+NH4]+ 327.15592 195.2
[M+K]+ 348.08526 179.1
[M+H-H2O]+ 292.11936 170.2
[M+HCOO]- 354.12030 190.0
[M+CH3COO]- 368.13595 204.9
[M+Na-2H]- 330.09677 173.8
[M]+ 309.12155 181.8
[M]- 309.12265 181.8
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.