CID 27141

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

Structural Information

Molecular Formula
C22H31NOS
SMILES
CN(C)CCSCC(CC1CCCO1)CC2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C22H31NOS/c1-23(2)12-14-25-17-18(16-21-10-6-13-24-21)15-20-9-5-8-19-7-3-4-11-22(19)20/h3-5,7-9,11,18,21H,6,10,12-17H2,1-2H3
InChIKey
JWSACTCKMPRYSF-UHFFFAOYSA-N
Compound name
N,N-dimethyl-2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.21265 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.21993 187.6
[M+Na]+ 380.20187 198.3
[M+NH4]+ 375.24647 197.0
[M+K]+ 396.17581 189.6
[M-H]- 356.20537 194.6
[M+Na-2H]- 378.18732 193.0
[M]+ 357.21210 191.7
[M]- 357.21320 191.7
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.