CID 708284

5-benzylidene-2-thioxodihydropyrimidine-4,6(1h,5h)-dione

Structural Information

Molecular Formula
C11H8N2O2S
SMILES
C1=CC=C(C=C1)C=C2C(=O)NC(=S)NC2=O
InChI
InChI=1S/C11H8N2O2S/c14-9-8(10(15)13-11(16)12-9)6-7-4-2-1-3-5-7/h1-6H,(H2,12,13,14,15,16)
InChIKey
TXGVDOCEVWJSPR-UHFFFAOYSA-N
Compound name
5-benzylidene-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

12
Patents

232.03065 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.03793 150.1
[M+Na]+ 255.01987 158.3
[M-H]- 231.02337 151.4
[M+NH4]+ 250.06447 164.4
[M+K]+ 270.99381 151.2
[M+H-H2O]+ 215.02791 143.0
[M+HCOO]- 277.02885 161.6
[M+CH3COO]- 291.04450 181.9
[M+Na-2H]- 253.00532 150.7
[M]+ 232.03010 144.6
[M]- 232.03120 144.6
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