CID 3033470

Brn 2173130

Structural Information

Molecular Formula
C20H34N2O3S
SMILES
CCN(CC)CCCNC(=S)C1=CC(=C(C(=C1)OCC)OCC)OCC
InChI
InChI=1S/C20H34N2O3S/c1-6-22(7-2)13-11-12-21-20(26)16-14-17(23-8-3)19(25-10-5)18(15-16)24-9-4/h14-15H,6-13H2,1-5H3,(H,21,26)
InChIKey
NTXNAKABYDLSFD-UHFFFAOYSA-N
Compound name
N-[3-(diethylamino)propyl]-3,4,5-triethoxybenzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.229 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.236276 195.8
[M+Na]+ 405.218218 199.0
[M-H]- 381.221724 199.4
[M+NH4]+ 400.262823 208.5
[M+K]+ 421.192158 196.2
[M+H-H2O]+ 365.226260 186.8
[M+HCOO]- 427.227201 213.3
[M+CH3COO]- 441.242851 230.0
[M+Na-2H]- 403.203666 192.4
[M]+ 382.22845142 205.3
[M]- 382.22954858 205.3
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.