CID 21791673

104690-48-4

Structural Information

Molecular Formula
C5H3IN4O
SMILES
C1=C(C(=O)N2C(=N1)N=CN2)I
InChI
InChI=1S/C5H3IN4O/c6-3-1-7-5-8-2-9-10(5)4(3)11/h1-2H,(H,7,8,9)
InChIKey
IDOPZQKRRXDMKX-UHFFFAOYSA-N
Compound name
6-iodo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

261.93515 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.94243 126.2
[M+Na]+ 284.92437 132.2
[M-H]- 260.92787 118.7
[M+NH4]+ 279.96897 139.8
[M+K]+ 300.89831 134.4
[M+H-H2O]+ 244.93241 115.5
[M+HCOO]- 306.93335 142.9
[M+CH3COO]- 320.94900 136.3
[M+Na-2H]- 282.90982 124.4
[M]+ 261.93460 125.1
[M]- 261.93570 125.1
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

patents stripe