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 189.9
[M+Na]+ 380.20187 192.8
[M-H]- 356.20537 197.7
[M+NH4]+ 375.24647 204.8
[M+K]+ 396.17581 189.7
[M+H-H2O]+ 340.20991 181.9
[M+HCOO]- 402.21085 204.2
[M+CH3COO]- 416.22650 219.7
[M+Na-2H]- 378.18732 188.3
[M]+ 357.21210 193.2
[M]- 357.21320 193.2
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.