CID 14598431

106070-31-9

Structural Information

Molecular Formula
C20H12Cl2O5
SMILES
C1=CC=C(C(=C1)C2C3=CC(=C(C=C3OC4=CC(=C(C=C24)Cl)O)O)Cl)C(=O)O
InChI
InChI=1S/C20H12Cl2O5/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/h1-8,19,23-24H,(H,25,26)
InChIKey
XDFNWJDGWJVGGN-UHFFFAOYSA-N
Compound name
2-(2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

98
References

6267
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

literature stripe

Patent stripe

patents stripe