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
2
Annotation Hits

4
References

272
Patents

286.05896 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.066236 160.5
[M+Na]+ 309.048178 171.1
[M-H]- 285.051684 163.5
[M+NH4]+ 304.092783 174.1
[M+K]+ 325.022118 168.1
[M+H-H2O]+ 269.056220 153.1
[M+HCOO]- 331.057161 178.3
[M+CH3COO]- 345.072811 200.8
[M+Na-2H]- 307.033626 167.2
[M]+ 286.05841142 162.8
[M]- 286.05950858 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

literature stripe

Patent stripe

patents stripe