CID 360384

Nsc-622444

Structural Information

Molecular Formula
C15H10Cl2O6
SMILES
C1=C(C=C(C(=C1C(=O)O)O)Cl)CC2=CC(=C(C(=C2)Cl)O)C(=O)O
InChI
InChI=1S/C15H10Cl2O6/c16-10-4-6(2-8(12(10)18)14(20)21)1-7-3-9(15(22)23)13(19)11(17)5-7/h2-5,18-19H,1H2,(H,20,21)(H,22,23)
InChIKey
BFCJNYJGIGUQJA-UHFFFAOYSA-N
Compound name
5-[(3-carboxy-5-chloro-4-hydroxyphenyl)methyl]-3-chloro-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

27
Patents

355.98544 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.99272 167.1
[M+Na]+ 378.97466 177.4
[M-H]- 354.97816 169.7
[M+NH4]+ 374.01926 179.4
[M+K]+ 394.94860 171.5
[M+H-H2O]+ 338.98270 163.4
[M+HCOO]- 400.98364 175.6
[M+CH3COO]- 414.99929 204.3
[M+Na-2H]- 376.96011 166.1
[M]+ 355.98489 171.6
[M]- 355.98599 171.6
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