CID 131704185

Refchem:544901

Structural Information

Molecular Formula
C7H14N5O
SMILES
CN1C=[N+](C2=C1[C@@H](N[C@@H](N2)N)O)C
InChI
InChI=1S/C7H14N5O/c1-11-3-12(2)5-4(11)6(13)10-7(8)9-5/h3,6-7,9-10,13H,8H2,1-2H3/q+1/t6-,7+/m0/s1
InChIKey
UCYXILDOFXGENE-NKWVEPMBSA-N
Compound name
(2R,6S)-2-amino-7,9-dimethyl-1,2,3,6-tetrahydropurin-9-ium-6-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

184.11984 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.127116 141.5
[M+Na]+ 207.109058 150.6
[M-H]- 183.112564 137.5
[M+NH4]+ 202.153663 156.7
[M+K]+ 223.082998 140.5
[M+H-H2O]+ 167.117100 137.2
[M+HCOO]- 229.118041 155.1
[M+CH3COO]- 243.133691 171.4
[M+Na-2H]- 205.094506 147.2
[M]+ 184.11929142 134.1
[M]- 184.12038858 134.1
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

No patent data available for this compound.