CID 6683

Purpurin

Structural Information

Molecular Formula
C14H8O5
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)O)O
InChI
InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H
InChIKey
BBNQQADTFFCFGB-UHFFFAOYSA-N
Compound name
1,2,4-trihydroxyanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

131
References

10518
Patents

256.03717 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.04445 150.2
[M+Na]+ 279.02639 161.3
[M-H]- 255.02989 153.1
[M+NH4]+ 274.07099 167.8
[M+K]+ 295.00033 156.7
[M+H-H2O]+ 239.03443 144.6
[M+HCOO]- 301.03537 167.8
[M+CH3COO]- 315.05102 191.4
[M+Na-2H]- 277.01184 156.0
[M]+ 256.03662 150.8
[M]- 256.03772 150.8
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