CID 676561

5-furfurylidene-2-thiobarbituric acid

Structural Information

Molecular Formula
C9H6N2O3S
SMILES
C1=COC(=C1)C=C2C(=O)NC(=S)NC2=O
InChI
InChI=1S/C9H6N2O3S/c12-7-6(4-5-2-1-3-14-5)8(13)11-9(15)10-7/h1-4H,(H2,10,11,12,13,15)
InChIKey
VQRARDATQWRHGF-UHFFFAOYSA-N
Compound name
5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

60
Patents

222.00992 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.01720 146.9
[M+Na]+ 244.99914 156.1
[M-H]- 221.00264 149.5
[M+NH4]+ 240.04374 162.3
[M+K]+ 260.97308 151.4
[M+H-H2O]+ 205.00718 140.9
[M+HCOO]- 267.00812 159.4
[M+CH3COO]- 281.02377 178.0
[M+Na-2H]- 242.98459 146.6
[M]+ 222.00937 143.7
[M]- 222.01047 143.7
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