CID 3033752

93150-46-0

Structural Information

Molecular Formula
C16H21N3O3S
SMILES
CCOC1=CC=C(C=C1)N2C(=O)C(C(=O)NC2=S)CCN(C)C
InChI
InChI=1S/C16H21N3O3S/c1-4-22-12-7-5-11(6-8-12)19-15(21)13(9-10-18(2)3)14(20)17-16(19)23/h5-8,13H,4,9-10H2,1-3H3,(H,17,20,23)
InChIKey
QHCXQHKAWSHBOK-UHFFFAOYSA-N
Compound name
5-[2-(dimethylamino)ethyl]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.13037 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.137646 177.9
[M+Na]+ 358.119588 184.4
[M-H]- 334.123094 181.5
[M+NH4]+ 353.164193 189.3
[M+K]+ 374.093528 179.7
[M+H-H2O]+ 318.127630 169.1
[M+HCOO]- 380.128571 190.5
[M+CH3COO]- 394.144221 213.7
[M+Na-2H]- 356.105036 175.4
[M]+ 335.12982142 179.4
[M]- 335.13091858 179.4
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.