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

literature stripe

Patent stripe

patents stripe