CID 451941

(4-hydroxy-2-butyn)cytosine

Structural Information

Molecular Formula
C8H9N3O2
SMILES
C1=CN(C(=O)N=C1N)CC#CCO
InChI
InChI=1S/C8H9N3O2/c9-7-3-5-11(8(13)10-7)4-1-2-6-12/h3,5,12H,4,6H2,(H2,9,10,13)
InChIKey
IWKHNPUWJPHSEH-UHFFFAOYSA-N
Compound name
4-amino-1-(4-hydroxybut-2-ynyl)pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

179.06947 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.07675 137.1
[M+Na]+ 202.05869 147.4
[M-H]- 178.06219 134.9
[M+NH4]+ 197.10329 151.4
[M+K]+ 218.03263 143.9
[M+H-H2O]+ 162.06673 123.7
[M+HCOO]- 224.06767 152.9
[M+CH3COO]- 238.08332 186.4
[M+Na-2H]- 200.04414 141.8
[M]+ 179.06892 130.4
[M]- 179.07002 130.4
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.