CID 198490

Nrdc 181

Structural Information

Molecular Formula
C25H20ClNO3
SMILES
C1CC1C(C2=CC=C(C=C2)Cl)C(=O)OC(C#N)C3=CC(=CC=C3)OC4=CC=CC=C4
InChI
InChI=1S/C25H20ClNO3/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
LUMDPGWEAWOYRY-UHFFFAOYSA-N
Compound name
[cyano-(3-phenoxyphenyl)methyl] 2-(4-chlorophenyl)-2-cyclopropylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

417.11316 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.12044 192.0
[M+Na]+ 440.10238 205.5
[M-H]- 416.10588 202.9
[M+NH4]+ 435.14698 198.5
[M+K]+ 456.07632 194.2
[M+H-H2O]+ 400.11042 179.8
[M+HCOO]- 462.11136 207.0
[M+CH3COO]- 476.12701 201.2
[M+Na-2H]- 438.08783 193.4
[M]+ 417.11261 193.7
[M]- 417.11371 193.7
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