CID 65226

63549-13-3

Structural Information

Molecular Formula
C20H11Cl2O5
SMILES
C1=CC=C(C(=C1)C2=C3C=C(C(=CC3=[O+]C4=CC(=O)C(=CC42)Cl)O)Cl)C(=O)O
InChI
InChI=1S/C20H10Cl2O5/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-3-1-2-4-10(9)20(25)26/h1-8,11H,(H-,23,24,25,26)/p+1
InChIKey
OCCUUYHOPSTFNW-UHFFFAOYSA-O
Compound name
2-(2,7-dichloro-3-hydroxy-6-oxo-8aH-xanthen-10-ium-9-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.99835 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.00563 187.5
[M+Na]+ 423.98757 199.3
[M-H]- 399.99107 194.8
[M+NH4]+ 419.03217 199.2
[M+K]+ 439.96151 188.5
[M+H-H2O]+ 383.99561 183.7
[M+HCOO]- 445.99655 195.4
[M+CH3COO]- 460.01220 210.5
[M+Na-2H]- 421.97302 193.3
[M]+ 400.99780 193.9
[M]- 400.99890 193.9
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.