CID 5279449

Chembl192896

Structural Information

Molecular Formula
C22H16BrNO5
SMILES
C1=CC=C(C(=C1)C(=O)N/C(=C\C2=CC=C(C=C2)OC3=CC=CC=C3Br)/C(=O)O)O
InChI
InChI=1S/C22H16BrNO5/c23-17-6-2-4-8-20(17)29-15-11-9-14(10-12-15)13-18(22(27)28)24-21(26)16-5-1-3-7-19(16)25/h1-13,25H,(H,24,26)(H,27,28)/b18-13-
InChIKey
NZSKSLIAJJMCSY-AQTBWJFISA-N
Compound name
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-hydroxybenzoyl)amino]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

453.02118 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.02846 196.9
[M+Na]+ 476.01040 203.1
[M-H]- 452.01390 205.5
[M+NH4]+ 471.05500 206.6
[M+K]+ 491.98434 191.1
[M+H-H2O]+ 436.01844 193.2
[M+HCOO]- 498.01938 213.4
[M+CH3COO]- 512.03503 223.1
[M+Na-2H]- 473.99585 197.8
[M]+ 453.02063 213.9
[M]- 453.02173 213.9
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

patents stripe