CID 292990

Nsc159269

Structural Information

Molecular Formula
C14H4Cl6O4
SMILES
C1=C(C(=C(C(=C1Cl)C(=O)O)Cl)C2=C(C(=C(C=C2Cl)Cl)C(=O)O)Cl)Cl
InChI
InChI=1S/C14H4Cl6O4/c15-3-1-5(17)9(13(21)22)11(19)7(3)8-4(16)2-6(18)10(12(8)20)14(23)24/h1-2H,(H,21,22)(H,23,24)
InChIKey
LTGXHPCGQPMZDD-UHFFFAOYSA-N
Compound name
3-(3-carboxy-2,4,6-trichlorophenyl)-2,4,6-trichlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.82407 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.83135 177.7
[M+Na]+ 468.81329 187.5
[M-H]- 444.81679 176.1
[M+NH4]+ 463.85789 186.6
[M+K]+ 484.78723 183.3
[M+H-H2O]+ 428.82133 176.5
[M+HCOO]- 490.82227 168.0
[M+CH3COO]- 504.83792 223.9
[M+Na-2H]- 466.79874 171.8
[M]+ 445.82352 178.5
[M]- 445.82462 178.5
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.