CID 72626

Cinnabarin

Structural Information

Molecular Formula
C14H10N2O5
SMILES
C1=CC(=C2C(=C1)OC3=CC(=O)C(=C(C3=N2)C(=O)O)N)CO
InChI
InChI=1S/C14H10N2O5/c15-11-7(18)4-9-13(10(11)14(19)20)16-12-6(5-17)2-1-3-8(12)21-9/h1-4,17H,5,15H2,(H,19,20)
InChIKey
BHUPIKYIGMWGAD-UHFFFAOYSA-N
Compound name
2-amino-9-(hydroxymethyl)-3-oxophenoxazine-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

270
Patents

286.05896 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.06624 160.5
[M+Na]+ 309.04818 171.1
[M-H]- 285.05168 163.5
[M+NH4]+ 304.09278 174.1
[M+K]+ 325.02212 168.1
[M+H-H2O]+ 269.05622 153.1
[M+HCOO]- 331.05716 178.3
[M+CH3COO]- 345.07281 200.8
[M+Na-2H]- 307.03363 167.2
[M]+ 286.05841 162.8
[M]- 286.05951 162.8
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.