CID 20732

Win 4510

Structural Information

Molecular Formula
C19H32N2O2S
SMILES
CCCCCCOC1=C(C=CC(=C1)N)C(=O)SCCN(CC)CC
InChI
InChI=1S/C19H32N2O2S/c1-4-7-8-9-13-23-18-15-16(20)10-11-17(18)19(22)24-14-12-21(5-2)6-3/h10-11,15H,4-9,12-14,20H2,1-3H3
InChIKey
PQWGEKVQVOIFLE-UHFFFAOYSA-N
Compound name
S-[2-(diethylamino)ethyl] 4-amino-2-hexoxybenzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.21844 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.22572 188.9
[M+Na]+ 375.20766 191.9
[M-H]- 351.21116 191.9
[M+NH4]+ 370.25226 202.4
[M+K]+ 391.18160 188.3
[M+H-H2O]+ 335.21570 180.2
[M+HCOO]- 397.21664 206.0
[M+CH3COO]- 411.23229 223.2
[M+Na-2H]- 373.19311 185.5
[M]+ 352.21789 195.3
[M]- 352.21899 195.3
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.