CID 3035315

1231-18-1

Structural Information

Molecular Formula
C15H19N3O3S
SMILES
CN(C)CCC1(C(=O)NC(=S)NC1=O)C2=CC(=CC=C2)OC
InChI
InChI=1S/C15H19N3O3S/c1-18(2)8-7-15(10-5-4-6-11(9-10)21-3)12(19)16-14(22)17-13(15)20/h4-6,9H,7-8H2,1-3H3,(H2,16,17,19,20,22)
InChIKey
ZJKLHYHVNUVZOI-UHFFFAOYSA-N
Compound name
5-[2-(dimethylamino)ethyl]-5-(3-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.11472 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.12200 172.1
[M+Na]+ 344.10394 178.7
[M-H]- 320.10744 174.4
[M+NH4]+ 339.14854 185.2
[M+K]+ 360.07788 173.8
[M+H-H2O]+ 304.11198 164.6
[M+HCOO]- 366.11292 183.7
[M+CH3COO]- 380.12857 206.7
[M+Na-2H]- 342.08939 172.1
[M]+ 321.11417 171.6
[M]- 321.11527 171.6
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

patents stripe