CID 367256

Nsc636804

Structural Information

Molecular Formula
C9H5Cl4NO3
SMILES
C1=C(C=C(C(=C1C(=O)O)Cl)NC(=O)C(Cl)Cl)Cl
InChI
InChI=1S/C9H5Cl4NO3/c10-3-1-4(9(16)17)6(11)5(2-3)14-8(15)7(12)13/h1-2,7H,(H,14,15)(H,16,17)
InChIKey
DRRVSIJTVLIPMM-UHFFFAOYSA-N
Compound name
2,5-dichloro-3-[(2,2-dichloroacetyl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.90234 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.90962 155.2
[M+Na]+ 337.89156 164.2
[M-H]- 313.89506 155.3
[M+NH4]+ 332.93616 170.1
[M+K]+ 353.86550 158.8
[M+H-H2O]+ 297.89960 153.8
[M+HCOO]- 359.90054 157.3
[M+CH3COO]- 373.91619 202.9
[M+Na-2H]- 335.87701 154.6
[M]+ 314.90179 157.4
[M]- 314.90289 157.4
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.