CID 208108

31648-10-9

Structural Information

Molecular Formula
C12H19NOS
SMILES
C1CCN(C1)CCCC(C2=CSC=C2)O
InChI
InChI=1S/C12H19NOS/c14-12(11-5-9-15-10-11)4-3-8-13-6-1-2-7-13/h5,9-10,12,14H,1-4,6-8H2
InChIKey
NNBCOPJJHLBKAN-UHFFFAOYSA-N
Compound name
4-pyrrolidin-1-yl-1-thiophen-3-ylbutan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.11873 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.126006 154.4
[M+Na]+ 248.107948 159.7
[M-H]- 224.111454 158.1
[M+NH4]+ 243.152553 174.5
[M+K]+ 264.081888 157.0
[M+H-H2O]+ 208.115990 147.9
[M+HCOO]- 270.116931 169.6
[M+CH3COO]- 284.132581 183.7
[M+Na-2H]- 246.093396 151.6
[M]+ 225.11818142 153.7
[M]- 225.11927858 153.7
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.