CID 58019

Win 3800

Structural Information

Molecular Formula
C17H28N2O2S
SMILES
CCCCOC1=C(C=CC(=C1)N)C(=O)SCCN(CC)CC
InChI
InChI=1S/C17H28N2O2S/c1-4-7-11-21-16-13-14(18)8-9-15(16)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3
InChIKey
SNVBQPHTYPTUQK-UHFFFAOYSA-N
Compound name
S-[2-(diethylamino)ethyl] 4-amino-2-butoxybenzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.18716 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.19444 179.9
[M+Na]+ 347.17638 188.3
[M+NH4]+ 342.22098 186.5
[M+K]+ 363.15032 180.1
[M-H]- 323.17988 182.3
[M+Na-2H]- 345.16183 183.2
[M]+ 324.18661 182.0
[M]- 324.18771 182.0
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

No patent data available for this compound.