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

38
Patents

226.07423 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.08151 145.7
[M+Na]+ 249.06345 157.7
[M-H]- 225.06695 152.5
[M+NH4]+ 244.10805 164.4
[M+K]+ 265.03739 154.0
[M+H-H2O]+ 209.07149 139.0
[M+HCOO]- 271.07243 170.5
[M+CH3COO]- 285.08808 160.0
[M+Na-2H]- 247.04890 155.8
[M]+ 226.07368 147.2
[M]- 226.07478 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