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]+ 323.13722 175.9
[M+Na]+ 345.11916 183.4
[M-H]- 321.12266 184.1
[M+NH4]+ 340.16376 196.3
[M+K]+ 361.09310 174.3
[M+H-H2O]+ 305.12720 174.0
[M+HCOO]- 367.12814 186.7
[M+CH3COO]- 381.14379 192.6
[M+Na-2H]- 343.10461 175.2
[M]+ 322.12939 176.5
[M]- 322.13049 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.