CID 27169

2-furanpropanethiol, tetrahydro-beta-(1-naphthylmethyl)-s-(2-piperidinoethyl)-, oxalate

Structural Information

Molecular Formula
C25H35NOS
SMILES
C1CCNC(C1)CCSCC(CC2CCCO2)CC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C25H35NOS/c1-2-12-25-21(7-1)8-5-9-22(25)17-20(18-24-11-6-15-27-24)19-28-16-13-23-10-3-4-14-26-23/h1-2,5,7-9,12,20,23-24,26H,3-4,6,10-11,13-19H2
InChIKey
KCSHJBZCBCHLPE-UHFFFAOYSA-N
Compound name
2-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]piperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.24393 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.25121 196.8
[M+Na]+ 420.23315 197.1
[M-H]- 396.23665 202.3
[M+NH4]+ 415.27775 207.0
[M+K]+ 436.20709 191.3
[M+H-H2O]+ 380.24119 187.8
[M+HCOO]- 442.24213 203.3
[M+CH3COO]- 456.25778 202.8
[M+Na-2H]- 418.21860 192.8
[M]+ 397.24338 192.4
[M]- 397.24448 192.4
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.