CID 19612072

6-amino-2,3,4-trichlorobenzoic acid

Structural Information

Molecular Formula
C7H4Cl3NO2
SMILES
C1=C(C(=C(C(=C1Cl)Cl)Cl)C(=O)O)N
InChI
InChI=1S/C7H4Cl3NO2/c8-2-1-3(11)4(7(12)13)6(10)5(2)9/h1H,11H2,(H,12,13)
InChIKey
YZKWVIYDODBXLW-UHFFFAOYSA-N
Compound name
6-amino-2,3,4-trichlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

238.93076 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.93804 141.3
[M+Na]+ 261.91998 152.8
[M-H]- 237.92348 142.7
[M+NH4]+ 256.96458 159.8
[M+K]+ 277.89392 146.9
[M+H-H2O]+ 221.92802 139.5
[M+HCOO]- 283.92896 150.1
[M+CH3COO]- 297.94461 189.8
[M+Na-2H]- 259.90543 143.1
[M]+ 238.93021 143.2
[M]- 238.93131 143.2
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

patents stripe