CID 3055479

72502-99-9

Structural Information

Molecular Formula
C17H15Cl2NO3
SMILES
CN(C1=CC=CC=C1CCC(=O)O)C(=O)C2=CC(=C(C=C2)Cl)Cl
InChI
InChI=1S/C17H15Cl2NO3/c1-20(17(23)12-6-8-13(18)14(19)10-12)15-5-3-2-4-11(15)7-9-16(21)22/h2-6,8,10H,7,9H2,1H3,(H,21,22)
InChIKey
UXWFEQKBEKJUDL-UHFFFAOYSA-N
Compound name
3-[2-[(3,4-dichlorobenzoyl)-methylamino]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

351.0429 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.05018 175.6
[M+Na]+ 374.03212 183.7
[M-H]- 350.03562 182.0
[M+NH4]+ 369.07672 189.8
[M+K]+ 390.00606 178.2
[M+H-H2O]+ 334.04016 169.7
[M+HCOO]- 396.04110 188.7
[M+CH3COO]- 410.05675 213.7
[M+Na-2H]- 372.01757 175.9
[M]+ 351.04235 181.1
[M]- 351.04345 181.1
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