CID 66950

Isocytosine

Structural Information

Molecular Formula
C4H5N3O
SMILES
C1=CN=C(NC1=O)N
InChI
InChI=1S/C4H5N3O/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8)
InChIKey
XQCZBXHVTFVIFE-UHFFFAOYSA-N
Compound name
2-amino-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

65
References

25153
Patents

111.04326 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.05054 117.7
[M+Na]+ 134.03248 127.3
[M-H]- 110.03598 117.6
[M+NH4]+ 129.07708 136.8
[M+K]+ 150.00642 124.8
[M+H-H2O]+ 94.040520 111.3
[M+HCOO]- 156.04146 140.7
[M+CH3COO]- 170.05711 165.4
[M+Na-2H]- 132.01793 126.8
[M]+ 111.04271 114.3
[M]- 111.04381 114.3
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