CID 97244

5-allylthio-6-azauracil

Structural Information

Molecular Formula
C6H7N3O2S
SMILES
C=CCSC1C(=O)NC(=O)N=N1
InChI
InChI=1S/C6H7N3O2S/c1-2-3-12-5-4(10)7-6(11)9-8-5/h2,5H,1,3H2,(H,7,10,11)
InChIKey
HNHBWCGDPPWRHQ-UHFFFAOYSA-N
Compound name
6-prop-2-enylsulfanyl-6H-1,2,4-triazine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

185.0259 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.03318 137.3
[M+Na]+ 208.01512 146.4
[M-H]- 184.01862 135.6
[M+NH4]+ 203.05972 153.0
[M+K]+ 223.98906 142.4
[M+H-H2O]+ 168.02316 130.4
[M+HCOO]- 230.02410 150.3
[M+CH3COO]- 244.03975 176.3
[M+Na-2H]- 206.00057 139.6
[M]+ 185.02535 136.5
[M]- 185.02645 136.5
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.