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

5
Annotation Hits: 2
References: 23
Patents: 266.9257 Da
Monoisotopic Mass: 2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe