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

14181
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

literature stripe

Patent stripe

patents stripe