CID 57720

Lr 643

Structural Information

Molecular Formula
C16H25NO2S
SMILES
CCN(CC)CCSCCC1(OC2=CC=CC=C2O1)C
InChI
InChI=1S/C16H25NO2S/c1-4-17(5-2)11-13-20-12-10-16(3)18-14-8-6-7-9-15(14)19-16/h6-9H,4-5,10-13H2,1-3H3
InChIKey
UGTRYWJCAFVSQU-UHFFFAOYSA-N
Compound name
N,N-diethyl-2-[2-(2-methyl-1,3-benzodioxol-2-yl)ethylsulfanyl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

295.1606 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.16788 170.3
[M+Na]+ 318.14982 180.5
[M+NH4]+ 313.19442 180.4
[M+K]+ 334.12376 171.7
[M-H]- 294.15332 175.7
[M+Na-2H]- 316.13527 174.7
[M]+ 295.16005 174.0
[M]- 295.16115 174.0
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