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
2
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]+ 221.049166 145.8
[M+Na]+ 243.031108 157.3
[M-H]- 219.034614 144.7
[M+NH4]+ 238.075713 162.0
[M+K]+ 259.005048 152.2
[M+H-H2O]+ 203.039150 138.5
[M+HCOO]- 265.040091 160.4
[M+CH3COO]- 279.055741 157.8
[M+Na-2H]- 241.016556 149.7
[M]+ 220.04134142 149.0
[M]- 220.04243858 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

literature stripe

Patent stripe

patents stripe