CID 504953

4-[(3-carboxy-3-oxo-propionyl)-(3,4-dichloro-benzyl)-amino]-benzoic acid

Structural Information

Molecular Formula
C18H13Cl2NO6
SMILES
C1=CC(=CC=C1C(=O)O)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C18H13Cl2NO6/c19-13-6-1-10(7-14(13)20)9-21(16(23)8-15(22)18(26)27)12-4-2-11(3-5-12)17(24)25/h1-7H,8-9H2,(H,24,25)(H,26,27)
InChIKey
OFFNNAUGBNAOBE-UHFFFAOYSA-N
Compound name
4-[(3-carboxy-3-oxopropanoyl)-[(3,4-dichlorophenyl)methyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.012 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.01928 182.0
[M+Na]+ 432.00122 188.6
[M-H]- 408.00472 187.3
[M+NH4]+ 427.04582 192.6
[M+K]+ 447.97516 184.7
[M+H-H2O]+ 392.00926 176.5
[M+HCOO]- 454.01020 192.6
[M+CH3COO]- 468.02585 221.3
[M+Na-2H]- 429.98667 179.9
[M]+ 409.01145 188.1
[M]- 409.01255 188.1
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.