CID 108592

1,3-dibutyl-2-thiobarbituric acid

Structural Information

Molecular Formula
C12H20N2O2S
SMILES
CCCCN1C(=O)CC(=O)N(C1=S)CCCC
InChI
InChI=1S/C12H20N2O2S/c1-3-5-7-13-10(15)9-11(16)14(12(13)17)8-6-4-2/h3-9H2,1-2H3
InChIKey
JNFBSDIDVPDZHB-UHFFFAOYSA-N
Compound name
1,3-dibutyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

79
Patents

256.12454 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.13182 158.4
[M+Na]+ 279.11376 165.9
[M-H]- 255.11726 158.8
[M+NH4]+ 274.15836 173.9
[M+K]+ 295.08770 161.9
[M+H-H2O]+ 239.12180 151.4
[M+HCOO]- 301.12274 170.7
[M+CH3COO]- 315.13839 196.8
[M+Na-2H]- 277.09921 156.2
[M]+ 256.12399 160.6
[M]- 256.12509 160.6
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