CID 135398661

3-methyladenine

Structural Information

Molecular Formula
C6H7N5
SMILES
CN1C=NC(=N)C2=C1N=CN2
InChI
InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3,7H,1H3,(H,8,9)
InChIKey
ZPBYVFQJHWLTFB-UHFFFAOYSA-N
Compound name
3-methyl-7H-purin-6-imine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2016
References

6518
Patents

149.07014 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.077416 128.0
[M+Na]+ 172.059358 140.3
[M-H]- 148.062864 127.2
[M+NH4]+ 167.103963 146.3
[M+K]+ 188.033298 135.9
[M+H-H2O]+ 132.067400 120.2
[M+HCOO]- 194.068341 150.1
[M+CH3COO]- 208.083991 141.6
[M+Na-2H]- 170.044806 137.7
[M]+ 149.06959142 127.5
[M]- 149.07068858 127.5
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