CID 442729

7-chloroemodin

Structural Information

Molecular Formula
C15H9ClO5
SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2=O)O)Cl)O
InChI
InChI=1S/C15H9ClO5/c1-5-2-6-10(8(17)3-5)14(20)11-7(13(6)19)4-9(18)12(16)15(11)21/h2-4,17-18,21H,1H3
InChIKey
AVSZOSVPTLSHOV-UHFFFAOYSA-N
Compound name
2-chloro-1,3,8-trihydroxy-6-methylanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

304.01385 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.02113 160.3
[M+Na]+ 327.00307 173.5
[M-H]- 303.00657 163.6
[M+NH4]+ 322.04767 177.5
[M+K]+ 342.97701 167.5
[M+H-H2O]+ 287.01111 156.1
[M+HCOO]- 349.01205 173.1
[M+CH3COO]- 363.02770 200.9
[M+Na-2H]- 324.98852 163.9
[M]+ 304.01330 164.4
[M]- 304.01440 164.4
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