CID 431551

Nsc294828

Structural Information

Molecular Formula
C8H12N4O4
SMILES
C1N=C(N=C2N1C3C(O2)C(C(O3)CO)O)N
InChI
InChI=1S/C8H12N4O4/c9-7-10-2-12-6-5(16-8(12)11-7)4(14)3(1-13)15-6/h3-6,13-14H,1-2H2,(H2,9,10)
InChIKey
XYZXWELRZZKYMU-UHFFFAOYSA-N
Compound name
10-amino-4-(hydroxymethyl)-3,7-dioxa-1,9,11-triazatricyclo[6.4.0.02,6]dodeca-8,10-dien-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.08586 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.09314 147.2
[M+Na]+ 251.07508 156.2
[M-H]- 227.07858 147.5
[M+NH4]+ 246.11968 162.7
[M+K]+ 267.04902 155.5
[M+H-H2O]+ 211.08312 141.2
[M+HCOO]- 273.08406 161.2
[M+CH3COO]- 287.09971 158.6
[M+Na-2H]- 249.06053 150.5
[M]+ 228.08531 146.6
[M]- 228.08641 146.6
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.