CID 28586

1,1-di(thien-3-yl)-3-pyrrolidinyl-1-butanol methiodide

Structural Information

Molecular Formula
C17H24NOS2
SMILES
CC(CC(C1=CSC=C1)(C2=CSC=C2)O)[N+]3(CCCC3)C
InChI
InChI=1S/C17H24NOS2/c1-14(18(2)7-3-4-8-18)11-17(19,15-5-9-20-12-15)16-6-10-21-13-16/h5-6,9-10,12-14,19H,3-4,7-8,11H2,1-2H3/q+1
InChIKey
QVJKODASRMIPSX-UHFFFAOYSA-N
Compound name
3-(1-methylpyrrolidin-1-ium-1-yl)-1,1-di(thiophen-3-yl)butan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.12994 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.137216 175.9
[M+Na]+ 345.119158 183.4
[M-H]- 321.122664 184.1
[M+NH4]+ 340.163763 196.3
[M+K]+ 361.093098 174.3
[M+H-H2O]+ 305.127200 174.0
[M+HCOO]- 367.128141 186.7
[M+CH3COO]- 381.143791 192.6
[M+Na-2H]- 343.104606 175.2
[M]+ 322.12939142 176.5
[M]- 322.13048858 176.5
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.