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]+ 202.064476 142.4
[M+Na]+ 224.046418 150.7
[M-H]- 200.049924 140.5
[M+NH4]+ 219.091023 157.6
[M+K]+ 240.020358 147.1
[M+H-H2O]+ 184.054460 135.2
[M+HCOO]- 246.055401 154.9
[M+CH3COO]- 260.071051 180.1
[M+Na-2H]- 222.031866 144.2
[M]+ 201.05665142 142.7
[M]- 201.05774858 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.