CID 215612

35929-57-8

Structural Information

Molecular Formula
C16H21NOS2
SMILES
CC(CN1CCCC1)C(C2=CC=CS2)(C3=CC=CS3)O
InChI
InChI=1S/C16H21NOS2/c1-13(12-17-8-2-3-9-17)16(18,14-6-4-10-19-14)15-7-5-11-20-15/h4-7,10-11,13,18H,2-3,8-9,12H2,1H3
InChIKey
TWYATRQVAHZMBK-UHFFFAOYSA-N
Compound name
2-methyl-3-pyrrolidin-1-yl-1,1-dithiophen-2-ylpropan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.10645 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.11373 174.9
[M+Na]+ 330.09567 182.6
[M-H]- 306.09917 183.1
[M+NH4]+ 325.14027 194.2
[M+K]+ 346.06961 179.0
[M+H-H2O]+ 290.10371 170.1
[M+HCOO]- 352.10465 186.6
[M+CH3COO]- 366.12030 186.1
[M+Na-2H]- 328.08112 170.3
[M]+ 307.10590 177.1
[M]- 307.10700 177.1
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.