CID 137185901

3,4-dihydroxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one

Structural Information

Molecular Formula
C14H8N2O3
SMILES
C1=CC=C2C(=C1)C3=C4N2C(=O)C(=C(C4=NC=C3)O)O
InChI
InChI=1S/C14H8N2O3/c17-12-10-11-8(5-6-15-10)7-3-1-2-4-9(7)16(11)14(19)13(12)18/h1-6,17-18H
InChIKey
XPMYKCPEDQIDCM-UHFFFAOYSA-N
Compound name
3,4-dihydroxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.0535 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.06078 152.4
[M+Na]+ 275.04272 166.1
[M-H]- 251.04622 155.0
[M+NH4]+ 270.08732 171.3
[M+K]+ 291.01666 160.2
[M+H-H2O]+ 235.05076 145.5
[M+HCOO]- 297.05170 171.8
[M+CH3COO]- 311.06735 165.7
[M+Na-2H]- 273.02817 161.2
[M]+ 252.05295 157.4
[M]- 252.05405 157.4
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.