CID 97242

6-butylthio-6-azauracil

Structural Information

Molecular Formula
C7H11N3O2S
SMILES
CCCCSC1C(=O)NC(=O)N=N1
InChI
InChI=1S/C7H11N3O2S/c1-2-3-4-13-6-5(11)8-7(12)10-9-6/h6H,2-4H2,1H3,(H,8,11,12)
InChIKey
TWKNNDREUIYLEO-UHFFFAOYSA-N
Compound name
6-butylsulfanyl-6H-1,2,4-triazine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

201.0572 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.06448 142.4
[M+Na]+ 224.04642 150.7
[M-H]- 200.04992 140.5
[M+NH4]+ 219.09102 157.6
[M+K]+ 240.02036 147.1
[M+H-H2O]+ 184.05446 135.2
[M+HCOO]- 246.05540 154.9
[M+CH3COO]- 260.07105 180.1
[M+Na-2H]- 222.03187 144.2
[M]+ 201.05665 142.7
[M]- 201.05775 142.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.