CID 452169

6-aza-ddc

Structural Information

Molecular Formula
C8H12N4O3
SMILES
C1C[C@@H](O[C@@H]1CO)N2C(=O)N=C(C=N2)N
InChI
InChI=1S/C8H12N4O3/c9-6-3-10-12(8(14)11-6)7-2-1-5(4-13)15-7/h3,5,7,13H,1-2,4H2,(H2,9,11,14)/t5-,7+/m0/s1
InChIKey
IUXKWQRHVOZLOR-CAHLUQPWSA-N
Compound name
5-amino-2-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.09094 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.09822 144.6
[M+Na]+ 235.08016 153.3
[M-H]- 211.08366 146.7
[M+NH4]+ 230.12476 158.5
[M+K]+ 251.05410 151.4
[M+H-H2O]+ 195.08820 136.1
[M+HCOO]- 257.08914 163.6
[M+CH3COO]- 271.10479 183.8
[M+Na-2H]- 233.06561 148.5
[M]+ 212.09039 142.8
[M]- 212.09149 142.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.