CID 5462821

Trimethylpurin-6-ylammonium chloride

Structural Information

Molecular Formula
C8H12N5
SMILES
C[N+](C)(C)C1=NC=NC2=C1NC=N2
InChI
InChI=1S/C8H12N5/c1-13(2,3)8-6-7(10-4-9-6)11-5-12-8/h4-5H,1-3H3,(H,9,10,11,12)/q+1
InChIKey
GHICAOUDDJDPOX-UHFFFAOYSA-N
Compound name
trimethyl(7H-purin-6-yl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

27
Patents

178.10927 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.11655 135.1
[M+Na]+ 201.09849 145.8
[M-H]- 177.10199 135.6
[M+NH4]+ 196.14309 152.8
[M+K]+ 217.07243 137.4
[M+H-H2O]+ 161.10653 129.8
[M+HCOO]- 223.10747 155.8
[M+CH3COO]- 237.12312 176.3
[M+Na-2H]- 199.08394 148.7
[M]+ 178.10872 135.1
[M]- 178.10982 135.1
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