CID 86259

Benzoic acid, 2-(2,7-dichloro-3,6-dihydroxy-9h-xanthen-9-yl)-

Structural Information

Molecular Formula
C20H12Cl2O5
SMILES
C1=CC=C(C(=C1)C2C3=CC(=C(C=C3OC4=CC(=C(C=C24)O)Cl)Cl)O)C(=O)O
InChI
InChI=1S/C20H12Cl2O5/c21-13-7-17-11(5-15(13)23)19(9-3-1-2-4-10(9)20(25)26)12-6-16(24)14(22)8-18(12)27-17/h1-8,19,23-24H,(H,25,26)
InChIKey
JSLDVSNUVLOHAW-UHFFFAOYSA-N
Compound name
2-(3,6-dichloro-2,7-dihydroxy-9H-xanthen-9-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.00616 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.01344 184.9
[M+Na]+ 424.99538 196.1
[M-H]- 400.99888 190.7
[M+NH4]+ 420.03998 196.5
[M+K]+ 440.96932 190.4
[M+H-H2O]+ 385.00342 179.1
[M+HCOO]- 447.00436 190.4
[M+CH3COO]- 461.02001 194.9
[M+Na-2H]- 422.98083 187.6
[M]+ 402.00561 190.3
[M]- 402.00671 190.3
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.