CID 199421

4150-99-6

Structural Information

Molecular Formula
C18H23NOS
SMILES
CC(CN1CCCC1)C(C2=CC=CC=C2)(C3=CC=CS3)O
InChI
InChI=1S/C18H23NOS/c1-15(14-19-11-5-6-12-19)18(20,17-10-7-13-21-17)16-8-3-2-4-9-16/h2-4,7-10,13,15,20H,5-6,11-12,14H2,1H3
InChIKey
LKVBUDXBSHJOJL-UHFFFAOYSA-N
Compound name
2-methyl-1-phenyl-3-pyrrolidin-1-yl-1-thiophen-2-ylpropan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.15002 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.15730 173.9
[M+Na]+ 324.13924 178.6
[M-H]- 300.14274 180.8
[M+NH4]+ 319.18384 190.7
[M+K]+ 340.11318 174.4
[M+H-H2O]+ 284.14728 167.1
[M+HCOO]- 346.14822 187.5
[M+CH3COO]- 360.16387 184.0
[M+Na-2H]- 322.12469 171.5
[M]+ 301.14947 172.6
[M]- 301.15057 172.6
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.