CID 727443

27430-15-5

Structural Information

Molecular Formula
C13H13N3O2S
SMILES
CN(C)C1=CC=C(C=C1)C=C2C(=O)NC(=S)NC2=O
InChI
InChI=1S/C13H13N3O2S/c1-16(2)9-5-3-8(4-6-9)7-10-11(17)14-13(19)15-12(10)18/h3-7H,1-2H3,(H2,14,15,17,18,19)
InChIKey
UOUVLKPLCQPNES-UHFFFAOYSA-N
Compound name
5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

23
Patents

275.07285 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.08013 161.9
[M+Na]+ 298.06207 169.2
[M-H]- 274.06557 164.6
[M+NH4]+ 293.10667 175.0
[M+K]+ 314.03601 163.0
[M+H-H2O]+ 258.07011 154.2
[M+HCOO]- 320.07105 174.2
[M+CH3COO]- 334.08670 197.5
[M+Na-2H]- 296.04752 161.0
[M]+ 275.07230 158.1
[M]- 275.07340 158.1
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