CID 112338

2,3,4,5-tetrachloro-6-[(2-methyl-1h-imidazol-1-yl)carbonyl]benzoic acid

Structural Information

Molecular Formula
C12H6Cl4N2O3
SMILES
CC1=NC=CN1C(=O)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)C(=O)O
InChI
InChI=1S/C12H6Cl4N2O3/c1-4-17-2-3-18(4)11(19)5-6(12(20)21)8(14)10(16)9(15)7(5)13/h2-3H,1H3,(H,20,21)
InChIKey
WHFCBWCUSWCPQU-UHFFFAOYSA-N
Compound name
2,3,4,5-tetrachloro-6-(2-methylimidazole-1-carbonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.91324 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.92052 169.3
[M+Na]+ 388.90246 181.1
[M-H]- 364.90596 170.3
[M+NH4]+ 383.94706 182.0
[M+K]+ 404.87640 175.1
[M+H-H2O]+ 348.91050 164.2
[M+HCOO]- 410.91144 169.1
[M+CH3COO]- 424.92709 209.9
[M+Na-2H]- 386.88791 165.8
[M]+ 365.91269 173.5
[M]- 365.91379 173.5
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.