CID 657131

639517-90-1

Structural Information

Molecular Formula
C22H16BrNO4
SMILES
C1=CC=C(C=C1)C(=O)N/C(=C\C2=CC=C(C=C2)OC3=CC=CC=C3Br)/C(=O)O
InChI
InChI=1S/C22H16BrNO4/c23-18-8-4-5-9-20(18)28-17-12-10-15(11-13-17)14-19(22(26)27)24-21(25)16-6-2-1-3-7-16/h1-14H,(H,24,25)(H,26,27)/b19-14-
InChIKey
WLPJLQNKCJWAFL-RGEXLXHISA-N
Compound name
(Z)-2-benzamido-3-[4-(2-bromophenoxy)phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

22
Patents

437.02628 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.03356 194.7
[M+Na]+ 460.01550 201.0
[M-H]- 436.01900 204.3
[M+NH4]+ 455.06010 205.6
[M+K]+ 475.98944 188.9
[M+H-H2O]+ 420.02354 191.1
[M+HCOO]- 482.02448 212.6
[M+CH3COO]- 496.04013 221.8
[M+Na-2H]- 458.00095 196.6
[M]+ 437.02573 211.8
[M]- 437.02683 211.8
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