CID 19028628

142733-37-7

Structural Information

Molecular Formula
C8H4Cl3NO3
SMILES
C1=C(C(=C(C(=C1Cl)Cl)C(=O)N)Cl)C(=O)O
InChI
InChI=1S/C8H4Cl3NO3/c9-3-1-2(8(14)15)5(10)4(6(3)11)7(12)13/h1H,(H2,12,13)(H,14,15)
InChIKey
XKFUETYLBPYNKF-UHFFFAOYSA-N
Compound name
3-carbamoyl-2,4,5-trichlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

2
References

19
Patents

266.9257 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.93298 146.0
[M+Na]+ 289.91492 157.0
[M-H]- 265.91842 147.5
[M+NH4]+ 284.95952 163.2
[M+K]+ 305.88886 151.4
[M+H-H2O]+ 249.92296 144.2
[M+HCOO]- 311.92390 154.1
[M+CH3COO]- 325.93955 194.9
[M+Na-2H]- 287.90037 146.4
[M]+ 266.92515 148.5
[M]- 266.92625 148.5
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.