CID 85788075

2-(2,4-dihydroxy-3,5-diiodobenzoyl)benzoic acid

Structural Information

Molecular Formula
C14H8I2O5
SMILES
C1=CC=C(C(=C1)C(=O)C2=CC(=C(C(=C2O)I)O)I)C(=O)O
InChI
InChI=1S/C14H8I2O5/c15-9-5-8(12(18)10(16)13(9)19)11(17)6-3-1-2-4-7(6)14(20)21/h1-5,18-19H,(H,20,21)
InChIKey
WYCVREVGTJUESR-UHFFFAOYSA-N
Compound name
2-(2,4-dihydroxy-3,5-diiodobenzoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

509.84613 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.85341 184.6
[M+Na]+ 532.83535 178.0
[M-H]- 508.83885 175.9
[M+NH4]+ 527.87995 187.9
[M+K]+ 548.80929 186.4
[M+H-H2O]+ 492.84339 171.7
[M+HCOO]- 554.84433 191.7
[M+CH3COO]- 568.85998 216.7
[M+Na-2H]- 530.82080 166.9
[M]+ 509.84558 179.4
[M]- 509.84668 179.4
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