CID 85221

5-methylisocytosine

Structural Information

Molecular Formula
C5H7N3O
SMILES
CC1=CN=C(NC1=O)N
InChI
InChI=1S/C5H7N3O/c1-3-2-7-5(6)8-4(3)9/h2H,1H3,(H3,6,7,8,9)
InChIKey
YKUFMYSNUQLIQS-UHFFFAOYSA-N
Compound name
2-amino-5-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1086
Patents

125.058914 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.06619 122.5
[M+Na]+ 148.04813 132.6
[M-H]- 124.05164 122.5
[M+NH4]+ 143.09274 141.3
[M+K]+ 164.02207 129.9
[M+H-H2O]+ 108.05617 116.1
[M+HCOO]- 170.05712 145.1
[M+CH3COO]- 184.07276 169.6
[M+Na-2H]- 146.03358 130.2
[M]+ 125.05837 119.8
[M]- 125.05946 119.8
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