CID 390793

Nsc688727

Structural Information

Molecular Formula
C12H13N7O
SMILES
CCOC1=CC=C(C=C1)N2C3=NC(=NC(=C3N=N2)N)N
InChI
InChI=1S/C12H13N7O/c1-2-20-8-5-3-7(4-6-8)19-11-9(17-18-19)10(13)15-12(14)16-11/h3-6H,2H2,1H3,(H4,13,14,15,16)
InChIKey
WMXSAXGIMIIYNG-UHFFFAOYSA-N
Compound name
3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidine-5,7-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.11816 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.12544 161.4
[M+Na]+ 294.10738 173.3
[M-H]- 270.11088 163.5
[M+NH4]+ 289.15198 173.2
[M+K]+ 310.08132 167.5
[M+H-H2O]+ 254.11542 151.1
[M+HCOO]- 316.11636 182.7
[M+CH3COO]- 330.13201 172.8
[M+Na-2H]- 292.09283 168.2
[M]+ 271.11761 163.2
[M]- 271.11871 163.2
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.