CID 470559

Chembl87023

Structural Information

Molecular Formula
C19H19BrN2O4
SMILES
C1=CC=C(C(=C1)C(=O)O)NC(=O)CCCCC(=O)NC2=CC=C(C=C2)Br
InChI
InChI=1S/C19H19BrN2O4/c20-13-9-11-14(12-10-13)21-17(23)7-3-4-8-18(24)22-16-6-2-1-5-15(16)19(25)26/h1-2,5-6,9-12H,3-4,7-8H2,(H,21,23)(H,22,24)(H,25,26)
InChIKey
ARHUWNLKMRQVGV-UHFFFAOYSA-N
Compound name
2-[[6-(4-bromoanilino)-6-oxohexanoyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

418.05283 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.06011 189.1
[M+Na]+ 441.04205 194.9
[M-H]- 417.04555 195.7
[M+NH4]+ 436.08665 201.0
[M+K]+ 457.01599 182.7
[M+H-H2O]+ 401.05009 185.3
[M+HCOO]- 463.05103 207.7
[M+CH3COO]- 477.06668 222.0
[M+Na-2H]- 439.02750 190.6
[M]+ 418.05228 207.0
[M]- 418.05338 207.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.