CID 131704185

Db01978

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
1
Annotation Hits

0
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]+ 185.12712 141.5
[M+Na]+ 207.10906 150.6
[M-H]- 183.11256 137.5
[M+NH4]+ 202.15366 156.7
[M+K]+ 223.08300 140.5
[M+H-H2O]+ 167.11710 137.2
[M+HCOO]- 229.11804 155.1
[M+CH3COO]- 243.13369 171.4
[M+Na-2H]- 205.09451 147.2
[M]+ 184.11929 134.1
[M]- 184.12039 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.