CID 105780

Benzoic acid, 2,3,4,5-tetrachloro-6-[[(3-methoxypropyl)amino]carbonyl]-

Structural Information

Molecular Formula
C12H11Cl4NO4
SMILES
COCCCNC(=O)C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=O)O
InChI
InChI=1S/C12H11Cl4NO4/c1-21-4-2-3-17-11(18)5-6(12(19)20)8(14)10(16)9(15)7(5)13/h2-4H2,1H3,(H,17,18)(H,19,20)
InChIKey
ZFCWJUKNOSHVCS-UHFFFAOYSA-N
Compound name
2,3,4,5-tetrachloro-6-(3-methoxypropylcarbamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.9442 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.95148 170.4
[M+Na]+ 395.93342 179.9
[M-H]- 371.93692 170.6
[M+NH4]+ 390.97802 183.7
[M+K]+ 411.90736 174.4
[M+H-H2O]+ 355.94146 168.6
[M+HCOO]- 417.94240 172.6
[M+CH3COO]- 431.95805 214.5
[M+Na-2H]- 393.91887 168.2
[M]+ 372.94365 176.1
[M]- 372.94475 176.1
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.