CID 135618623

1-methyl-8-azaxanthin

Structural Information

Molecular Formula
C5H5N5O2
SMILES
CN1C(=O)C2=NNN=C2NC1=O
InChI
InChI=1S/C5H5N5O2/c1-10-4(11)2-3(6-5(10)12)8-9-7-2/h1H3,(H2,6,7,8,9,12)
InChIKey
AHGJLHWNXFFXKQ-UHFFFAOYSA-N
Compound name
6-methyl-2,4-dihydrotriazolo[4,5-d]pyrimidine-5,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

167.04433 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.051606 132.0
[M+Na]+ 190.033548 146.1
[M-H]- 166.037054 129.1
[M+NH4]+ 185.078153 147.9
[M+K]+ 206.007488 141.3
[M+H-H2O]+ 150.041590 124.4
[M+HCOO]- 212.042531 150.9
[M+CH3COO]- 226.058181 145.1
[M+Na-2H]- 188.018996 140.1
[M]+ 167.04378142 133.0
[M]- 167.04487858 133.0
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.