CID 6474264

Schembl25205432

Structural Information

Molecular Formula
C29H20BrNO4
SMILES
C1=CC=C(C(=C1)C2=CC=CC=C2C(=O)O)C(=O)NC3=CC=C(C=C3)C(=O)/C=C/C4=CC=C(C=C4)Br
InChI
InChI=1S/C29H20BrNO4/c30-21-14-9-19(10-15-21)11-18-27(32)20-12-16-22(17-13-20)31-28(33)25-7-3-1-5-23(25)24-6-2-4-8-26(24)29(34)35/h1-18H,(H,31,33)(H,34,35)/b18-11+
InChIKey
ARUPJTJMHMAJHM-WOJGMQOQSA-N
Compound name
2-[2-[[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenyl]carbamoyl]phenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

525.05756 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.06484 219.7
[M+Na]+ 548.04678 225.4
[M-H]- 524.05028 231.8
[M+NH4]+ 543.09138 226.7
[M+K]+ 564.02072 212.4
[M+H-H2O]+ 508.05482 214.7
[M+HCOO]- 570.05576 236.2
[M+CH3COO]- 584.07141 239.2
[M+Na-2H]- 546.03223 218.8
[M]+ 525.05701 236.2
[M]- 525.05811 236.2
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