CID 5287547

6-methylpurine

Structural Information

Molecular Formula
C6H6N4
SMILES
CC1=C2C(=NC=N1)N=CN2
InChI
InChI=1S/C6H6N4/c1-4-5-6(9-2-7-4)10-3-8-5/h2-3H,1H3,(H,7,8,9,10)
InChIKey
SYMHUEFSSMBHJA-UHFFFAOYSA-N
Compound name
6-methyl-7H-purine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

71
References

3322
Patents

134.05925 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 135.06653 124.3
[M+Na]+ 157.04847 136.2
[M-H]- 133.05197 123.0
[M+NH4]+ 152.09307 143.2
[M+K]+ 173.02241 132.7
[M+H-H2O]+ 117.05651 116.5
[M+HCOO]- 179.05745 145.1
[M+CH3COO]- 193.07310 138.1
[M+Na-2H]- 155.03392 134.2
[M]+ 134.05870 124.7
[M]- 134.05980 124.7
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