CID 13665514

6,7-diamino-3,4-dihydro-2h-1,4-benzoxazin-3-one

Structural Information

Molecular Formula
C8H9N3O2
SMILES
C1C(=O)NC2=C(O1)C=C(C(=C2)N)N
InChI
InChI=1S/C8H9N3O2/c9-4-1-6-7(2-5(4)10)13-3-8(12)11-6/h1-2H,3,9-10H2,(H,11,12)
InChIKey
VNKUIKNSFVLUJF-UHFFFAOYSA-N
Compound name
6,7-diamino-4H-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

179.06947 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.076746 136.1
[M+Na]+ 202.058688 144.5
[M-H]- 178.062194 138.2
[M+NH4]+ 197.103293 153.2
[M+K]+ 218.032628 141.9
[M+H-H2O]+ 162.066730 129.6
[M+HCOO]- 224.067671 155.7
[M+CH3COO]- 238.083321 182.3
[M+Na-2H]- 200.044136 143.0
[M]+ 179.06892142 131.0
[M]- 179.07001858 131.0
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.