CID 135509070

6-methylamino-5-nitroisocytosine

Structural Information

Molecular Formula
C5H7N5O3
SMILES
CNC1=C(C(=O)NC(=N1)N)[N+](=O)[O-]
InChI
InChI=1S/C5H7N5O3/c1-7-3-2(10(12)13)4(11)9-5(6)8-3/h1H3,(H4,6,7,8,9,11)
InChIKey
NMCMUSAXKISTKW-UHFFFAOYSA-N
Compound name
2-amino-4-(methylamino)-5-nitro-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

22
Patents

185.05489 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.06217 131.3
[M+Na]+ 208.04411 139.9
[M-H]- 184.04761 131.8
[M+NH4]+ 203.08871 146.5
[M+K]+ 224.01805 133.3
[M+H-H2O]+ 168.05215 128.8
[M+HCOO]- 230.05309 156.1
[M+CH3COO]- 244.06874 176.9
[M+Na-2H]- 206.02956 140.5
[M]+ 185.05434 126.9
[M]- 185.05544 126.9
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