CID 10168

Rhein

Structural Information

Molecular Formula
C15H8O6
SMILES
C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)C(=O)O
InChI
InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21)
InChIKey
FCDLCPWAQCPTKC-UHFFFAOYSA-N
Compound name
4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

995
References

14130
Patents

284.03207 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.03935 155.8
[M+Na]+ 307.02129 166.2
[M-H]- 283.02479 158.5
[M+NH4]+ 302.06589 172.0
[M+K]+ 322.99523 162.2
[M+H-H2O]+ 267.02933 150.1
[M+HCOO]- 329.03027 172.4
[M+CH3COO]- 343.04592 197.0
[M+Na-2H]- 305.00674 160.2
[M]+ 284.03152 156.9
[M]- 284.03262 156.9
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.