CID 12508641

3,6-diamino-9h-xanthen-9-one

Structural Information

Molecular Formula
C13H10N2O2
SMILES
C1=CC2=C(C=C1N)OC3=C(C2=O)C=CC(=C3)N
InChI
InChI=1S/C13H10N2O2/c14-7-1-3-9-11(5-7)17-12-6-8(15)2-4-10(12)13(9)16/h1-6H,14-15H2
InChIKey
BIYCVSAOMJBWNN-UHFFFAOYSA-N
Compound name
3,6-diaminoxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

226.07423 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.081506 145.7
[M+Na]+ 249.063448 157.7
[M-H]- 225.066954 152.5
[M+NH4]+ 244.108053 164.4
[M+K]+ 265.037388 154.0
[M+H-H2O]+ 209.071490 139.0
[M+HCOO]- 271.072431 170.5
[M+CH3COO]- 285.088081 160.0
[M+Na-2H]- 247.048896 155.8
[M]+ 226.07368142 147.2
[M]- 226.07477858 147.2
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

patents stripe