CID 3025104

102206-57-5

Structural Information

Molecular Formula
C13H22N2S
SMILES
CCN(CC)C(C)CSCC1=CN=CC=C1
InChI
InChI=1S/C13H22N2S/c1-4-15(5-2)12(3)10-16-11-13-7-6-8-14-9-13/h6-9,12H,4-5,10-11H2,1-3H3
InChIKey
RZVVBSKNRTVPLD-UHFFFAOYSA-N
Compound name
N,N-diethyl-1-(pyridin-3-ylmethylsulfanyl)propan-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.15038 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.15766 156.3
[M+Na]+ 261.13960 161.3
[M-H]- 237.14310 159.3
[M+NH4]+ 256.18420 173.6
[M+K]+ 277.11354 159.0
[M+H-H2O]+ 221.14764 148.4
[M+HCOO]- 283.14858 173.4
[M+CH3COO]- 297.16423 199.0
[M+Na-2H]- 259.12505 157.7
[M]+ 238.14983 160.2
[M]- 238.15093 160.2
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.