CID 2803132

5-(2-pyridylmethylene)-2-thiobarbituric acid

Structural Information

Molecular Formula
C10H7N3O2S
SMILES
C1=CC=NC(=C1)C=C2C(=O)NC(=S)NC2=O
InChI
InChI=1S/C10H7N3O2S/c14-8-7(9(15)13-10(16)12-8)5-6-3-1-2-4-11-6/h1-5H,(H2,12,13,14,15,16)
InChIKey
ADSHHMXOPOSYGL-UHFFFAOYSA-N
Compound name
5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

3
Patents

233.0259 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.03318 150.9
[M+Na]+ 256.01512 159.6
[M-H]- 232.01862 150.9
[M+NH4]+ 251.05972 163.8
[M+K]+ 271.98906 152.4
[M+H-H2O]+ 216.02316 143.3
[M+HCOO]- 278.02410 161.4
[M+CH3COO]- 292.03975 181.8
[M+Na-2H]- 254.00057 151.8
[M]+ 233.02535 145.5
[M]- 233.02645 145.5
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