CID 53510

76489-33-3

Structural Information

Molecular Formula
C25H22BrNO3
SMILES
CC(C)C(C1=CC=C(C=C1)Br)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3
InChI
InChI=1S/C25H22BrNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3
InChIKey
ZFQMDARKBVDVNW-UHFFFAOYSA-N
Compound name
[cyano-(3-phenoxyphenyl)methyl] 2-(4-bromophenyl)-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

463.0783 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.08558 209.2
[M+Na]+ 486.06752 218.0
[M-H]- 462.07102 216.2
[M+NH4]+ 481.11212 218.7
[M+K]+ 502.04146 204.4
[M+H-H2O]+ 446.07556 199.0
[M+HCOO]- 508.07650 223.9
[M+CH3COO]- 522.09215 235.9
[M+Na-2H]- 484.05297 207.4
[M]+ 463.07775 221.6
[M]- 463.07885 221.6
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

patents stripe