CID 120905

1756-03-2

Structural Information

Molecular Formula
C18H19NOS
SMILES
C1CCN(C1)CC#CC(C2=CC=CC=C2)(C3=CC=CS3)O
InChI
InChI=1S/C18H19NOS/c20-18(17-10-6-15-21-17,16-8-2-1-3-9-16)11-7-14-19-12-4-5-13-19/h1-3,6,8-10,15,20H,4-5,12-14H2
InChIKey
VIQHMQQISBXSAK-UHFFFAOYSA-N
Compound name
1-phenyl-4-pyrrolidin-1-yl-1-thiophen-2-ylbut-2-yn-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

297.11874 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.12602 182.2
[M+Na]+ 320.10796 191.2
[M-H]- 296.11146 186.7
[M+NH4]+ 315.15256 197.3
[M+K]+ 336.08190 183.2
[M+H-H2O]+ 280.11600 168.8
[M+HCOO]- 342.11694 191.4
[M+CH3COO]- 356.13259 190.5
[M+Na-2H]- 318.09341 179.2
[M]+ 297.11819 175.1
[M]- 297.11929 175.1
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

patents stripe