CID 447782

3-methyl-7h-purin-3-ium-6-amine

Structural Information

Molecular Formula
C6H8N5
SMILES
C[N+]1=C2C(=C(N=C1)N)NC=N2
InChI
InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,1H3,(H2,7,8,9)/p+1
InChIKey
YLIQVEPMZVVUEK-UHFFFAOYSA-O
Compound name
3-methyl-7H-purin-3-ium-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

67
References

7
Patents

150.07797 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.08525 127.4
[M+Na]+ 173.06719 139.2
[M-H]- 149.07069 126.5
[M+NH4]+ 168.11179 145.2
[M+K]+ 189.04113 129.8
[M+H-H2O]+ 133.07523 122.4
[M+HCOO]- 195.07617 148.5
[M+CH3COO]- 209.09182 167.8
[M+Na-2H]- 171.05264 139.0
[M]+ 150.07742 125.4
[M]- 150.07852 125.4
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