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

3
Patents

321.11472 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.121996 172.1
[M+Na]+ 344.103938 178.7
[M-H]- 320.107444 174.4
[M+NH4]+ 339.148543 185.2
[M+K]+ 360.077878 173.8
[M+H-H2O]+ 304.111980 164.6
[M+HCOO]- 366.112921 183.7
[M+CH3COO]- 380.128571 206.7
[M+Na-2H]- 342.089386 172.1
[M]+ 321.11417142 171.6
[M]- 321.11526858 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