CID 3055482

Benzenebutanoic acid, 2-((2,4-dichlorobenzoyl)methylamino)-

Structural Information

Molecular Formula
C18H17Cl2NO3
SMILES
CN(C1=CC=CC=C1CCCC(=O)O)C(=O)C2=C(C=C(C=C2)Cl)Cl
InChI
InChI=1S/C18H17Cl2NO3/c1-21(18(24)14-10-9-13(19)11-15(14)20)16-7-3-2-5-12(16)6-4-8-17(22)23/h2-3,5,7,9-11H,4,6,8H2,1H3,(H,22,23)
InChIKey
XGJGNMZHJFKABF-UHFFFAOYSA-N
Compound name
4-[2-[(2,4-dichlorobenzoyl)-methylamino]phenyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

365.05856 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.06584 180.3
[M+Na]+ 388.04778 187.9
[M-H]- 364.05128 186.5
[M+NH4]+ 383.09238 193.9
[M+K]+ 404.02172 182.2
[M+H-H2O]+ 348.05582 174.1
[M+HCOO]- 410.05676 193.0
[M+CH3COO]- 424.07241 216.6
[M+Na-2H]- 386.03323 180.0
[M]+ 365.05801 186.1
[M]- 365.05911 186.1
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

patents stripe