CID 727451

60045-60-5

Structural Information

Molecular Formula
C13H12N2O4S
SMILES
COC1=C(C=C(C=C1)C=C2C(=O)NC(=S)NC2=O)OC
InChI
InChI=1S/C13H12N2O4S/c1-18-9-4-3-7(6-10(9)19-2)5-8-11(16)14-13(20)15-12(8)17/h3-6H,1-2H3,(H2,14,15,16,17,20)
InChIKey
RHNGPWBWGMSBFJ-UHFFFAOYSA-N
Compound name
5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

18
Patents

292.0518 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.05908 164.4
[M+Na]+ 315.04102 172.9
[M-H]- 291.04452 166.0
[M+NH4]+ 310.08562 176.6
[M+K]+ 331.01496 166.6
[M+H-H2O]+ 275.04906 157.0
[M+HCOO]- 337.05000 175.6
[M+CH3COO]- 351.06565 194.9
[M+Na-2H]- 313.02647 163.1
[M]+ 292.05125 163.3
[M]- 292.05235 163.3
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