CID 76292

3-methylguanine

Structural Information

Molecular Formula
C6H7N5O
SMILES
CN1C2=C(C(=O)N=C1N)NC=N2
InChI
InChI=1S/C6H7N5O/c1-11-4-3(8-2-9-4)5(12)10-6(11)7/h2H,1H3,(H,8,9)(H2,7,10,12)
InChIKey
XHBSBNYEHDQRCP-UHFFFAOYSA-N
Compound name
2-amino-3-methyl-7H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

26
References

958
Patents

165.06506 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.07234 131.9
[M+Na]+ 188.05428 145.0
[M-H]- 164.05778 131.1
[M+NH4]+ 183.09888 149.6
[M+K]+ 204.02822 140.8
[M+H-H2O]+ 148.06232 124.4
[M+HCOO]- 210.06326 153.6
[M+CH3COO]- 224.07891 145.5
[M+Na-2H]- 186.03973 139.8
[M]+ 165.06451 132.3
[M]- 165.06561 132.3
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