CID 47611

65363-04-4

Structural Information

Molecular Formula
C25H20BrNO3
SMILES
C1CC1C(C2=CC=C(C=C2)Br)C(=O)OC(C#N)C3=CC(=CC=C3)OC4=CC=CC=C4
InChI
InChI=1S/C25H20BrNO3/c26-20-13-11-18(12-14-20)24(17-9-10-17)25(28)30-23(16-27)19-5-4-8-22(15-19)29-21-6-2-1-3-7-21/h1-8,11-15,17,23-24H,9-10H2
InChIKey
QTNOMFMTNYPFMM-UHFFFAOYSA-N
Compound name
[cyano-(3-phenoxyphenyl)methyl] 2-(4-bromophenyl)-2-cyclopropylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

461.06265 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.06993 203.2
[M+Na]+ 484.05187 217.9
[M-H]- 460.05537 214.6
[M+NH4]+ 479.09647 210.8
[M+K]+ 500.02581 201.5
[M+H-H2O]+ 444.05991 196.2
[M+HCOO]- 506.06085 221.4
[M+CH3COO]- 520.07650 213.0
[M+Na-2H]- 482.03732 204.6
[M]+ 461.06210 218.2
[M]- 461.06320 218.2
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