CID 114918

Cinnabarinic acid

Structural Information

Molecular Formula
C14H8N2O6
SMILES
C1=CC(=C2C(=C1)OC3=CC(=O)C(=C(C3=N2)C(=O)O)N)C(=O)O
InChI
InChI=1S/C14H8N2O6/c15-10-6(17)4-8-12(9(10)14(20)21)16-11-5(13(18)19)2-1-3-7(11)22-8/h1-4H,15H2,(H,18,19)(H,20,21)
InChIKey
FSBKJYLVDRVPTK-UHFFFAOYSA-N
Compound name
2-amino-3-oxophenoxazine-1,9-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

39
References

183
Patents

300.03824 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.045516 161.8
[M+Na]+ 323.027458 172.0
[M-H]- 299.030964 164.8
[M+NH4]+ 318.072063 174.4
[M+K]+ 339.001398 169.7
[M+H-H2O]+ 283.035500 154.3
[M+HCOO]- 345.036441 178.8
[M+CH3COO]- 359.052091 203.7
[M+Na-2H]- 321.012906 167.4
[M]+ 300.03769142 164.2
[M]- 300.03878858 164.2
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