CID 3033469

Brn 2764470

Structural Information

Molecular Formula
C16H26N2O3S
SMILES
CCN(CC)CCNC(=S)C1=CC(=C(C(=C1)OC)OC)OC
InChI
InChI=1S/C16H26N2O3S/c1-6-18(7-2)9-8-17-16(22)12-10-13(19-3)15(21-5)14(11-12)20-4/h10-11H,6-9H2,1-5H3,(H,17,22)
InChIKey
IPEIVELZIRCRLG-UHFFFAOYSA-N
Compound name
N-[2-(diethylamino)ethyl]-3,4,5-trimethoxybenzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.1664 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.17368 178.2
[M+Na]+ 349.15562 183.3
[M-H]- 325.15912 182.7
[M+NH4]+ 344.20022 193.3
[M+K]+ 365.12956 181.3
[M+H-H2O]+ 309.16366 170.1
[M+HCOO]- 371.16460 197.1
[M+CH3COO]- 385.18025 218.2
[M+Na-2H]- 347.14107 176.8
[M]+ 326.16585 186.4
[M]- 326.16695 186.4
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.