CID 1560206

76664-26-1

Structural Information

Molecular Formula
C9H8N4OS
SMILES
CC(=O)/C=C\SC1=NC=NC2=C1NC=N2
InChI
InChI=1S/C9H8N4OS/c1-6(14)2-3-15-9-7-8(11-4-10-7)12-5-13-9/h2-5H,1H3,(H,10,11,12,13)/b3-2-
InChIKey
UTZQOKLQPPYAKV-IHWYPQMZSA-N
Compound name
(Z)-4-(7H-purin-6-ylsulfanyl)but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

220.04189 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.04917 145.8
[M+Na]+ 243.03111 157.3
[M-H]- 219.03461 144.7
[M+NH4]+ 238.07571 162.0
[M+K]+ 259.00505 152.2
[M+H-H2O]+ 203.03915 138.5
[M+HCOO]- 265.04009 160.4
[M+CH3COO]- 279.05574 157.8
[M+Na-2H]- 241.01656 149.7
[M]+ 220.04134 149.0
[M]- 220.04244 149.0
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.