CID 57731

Win 5334

Structural Information

Molecular Formula
C18H30N2O2S
SMILES
CCCCCOC1=C(C=CC(=C1)N)C(=O)SCCN(CC)CC
InChI
InChI=1S/C18H30N2O2S/c1-4-7-8-12-22-17-14-15(19)9-10-16(17)18(21)23-13-11-20(5-2)6-3/h9-10,14H,4-8,11-13,19H2,1-3H3
InChIKey
NYURKJUPLYAKAU-UHFFFAOYSA-N
Compound name
S-[2-(diethylamino)ethyl] 4-amino-2-pentoxybenzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.2028 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.21008 184.5
[M+Na]+ 361.19202 188.0
[M-H]- 337.19552 187.8
[M+NH4]+ 356.23662 198.6
[M+K]+ 377.16596 184.7
[M+H-H2O]+ 321.20006 176.0
[M+HCOO]- 383.20100 202.0
[M+CH3COO]- 397.21665 220.3
[M+Na-2H]- 359.17747 181.6
[M]+ 338.20225 190.6
[M]- 338.20335 190.6
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.