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

0
References

101
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

No literature data available for this compound.

Patent stripe

patents stripe