CID 3033752

Brn 0931214

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]+ 336.13765 177.9
[M+Na]+ 358.11959 184.4
[M-H]- 334.12309 181.5
[M+NH4]+ 353.16419 189.3
[M+K]+ 374.09353 179.7
[M+H-H2O]+ 318.12763 169.1
[M+HCOO]- 380.12857 190.5
[M+CH3COO]- 394.14422 213.7
[M+Na-2H]- 356.10504 175.4
[M]+ 335.12982 179.4
[M]- 335.13092 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.