CID 678138

Mls000736906

Structural Information

Molecular Formula
C15H17N3O2S
SMILES
CCN(CC)C1=CC=C(C=C1)C=C2C(=O)NC(=S)NC2=O
InChI
InChI=1S/C15H17N3O2S/c1-3-18(4-2)11-7-5-10(6-8-11)9-12-13(19)16-15(21)17-14(12)20/h5-9H,3-4H2,1-2H3,(H2,16,17,19,20,21)
InChIKey
UWGKOXLKMHPSTG-UHFFFAOYSA-N
Compound name
5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

12
Patents

303.10416 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.11144 170.3
[M+Na]+ 326.09338 176.7
[M-H]- 302.09688 172.6
[M+NH4]+ 321.13798 182.2
[M+K]+ 342.06732 170.0
[M+H-H2O]+ 286.10142 162.2
[M+HCOO]- 348.10236 181.9
[M+CH3COO]- 362.11801 203.5
[M+Na-2H]- 324.07883 168.4
[M]+ 303.10361 167.1
[M]- 303.10471 167.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe