CID 504678

Chembl276969

Structural Information

Molecular Formula
C16H12BrCl2NO3
SMILES
C1=CC(=CC(=C1)Br)CN(CC(=O)O)C(=O)C2=C(C=C(C=C2)Cl)Cl
InChI
InChI=1S/C16H12BrCl2NO3/c17-11-3-1-2-10(6-11)8-20(9-15(21)22)16(23)13-5-4-12(18)7-14(13)19/h1-7H,8-9H2,(H,21,22)
InChIKey
XVJJFSABGWCTBS-UHFFFAOYSA-N
Compound name
2-[(3-bromophenyl)methyl-(2,4-dichlorobenzoyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

414.93777 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.94505 178.2
[M+Na]+ 437.92699 189.5
[M-H]- 413.93049 186.8
[M+NH4]+ 432.97159 193.6
[M+K]+ 453.90093 175.6
[M+H-H2O]+ 397.93503 177.9
[M+HCOO]- 459.93597 189.3
[M+CH3COO]- 473.95162 218.5
[M+Na-2H]- 435.91244 180.2
[M]+ 414.93722 201.1
[M]- 414.93832 201.1
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

No patent data available for this compound.