CID 5285855

5-vanillylidene-2-thiobarbituric acid

Structural Information

Molecular Formula
C12H10N2O4S
SMILES
COC1=C(C=CC(=C1)C=C2C(=O)NC(=S)NC2=O)O
InChI
InChI=1S/C12H10N2O4S/c1-18-9-5-6(2-3-8(9)15)4-7-10(16)13-12(19)14-11(7)17/h2-5,15H,1H3,(H2,13,14,16,17,19)
InChIKey
NJSVXZLVNLOVCG-UHFFFAOYSA-N
Compound name
5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

15
Patents

278.03613 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.04341 160.8
[M+Na]+ 301.02535 169.3
[M-H]- 277.02885 161.1
[M+NH4]+ 296.06995 172.8
[M+K]+ 316.99929 162.3
[M+H-H2O]+ 261.03339 153.9
[M+HCOO]- 323.03433 170.8
[M+CH3COO]- 337.04998 189.7
[M+Na-2H]- 299.01080 159.5
[M]+ 278.03558 157.5
[M]- 278.03668 157.5
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