CID 221534

C.i. solvent orange 32

Structural Information

Molecular Formula
C20H10Cl2O5
SMILES
C1=CC=C(C(=C1)C2=C3C=CC(=O)C(=C3OC4=C2C=CC(=C4Cl)O)Cl)C(=O)O
InChI
InChI=1S/C20H10Cl2O5/c21-16-13(23)7-5-11-15(9-3-1-2-4-10(9)20(25)26)12-6-8-14(24)17(22)19(12)27-18(11)16/h1-8,23H,(H,25,26)
InChIKey
QZJUUWVEZFULLI-UHFFFAOYSA-N
Compound name
2-(4,5-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

111
Patents

399.99054 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.99782 184.0
[M+Na]+ 422.97976 196.9
[M-H]- 398.98326 191.5
[M+NH4]+ 418.02436 196.4
[M+K]+ 438.95370 191.2
[M+H-H2O]+ 382.98780 177.7
[M+HCOO]- 444.98874 192.5
[M+CH3COO]- 459.00439 195.1
[M+Na-2H]- 420.96521 187.9
[M]+ 399.98999 191.8
[M]- 399.99109 191.8
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