CID 3040076

51630-53-6

Structural Information

Molecular Formula
C26H25NO3
SMILES
CC1=CC=C(C=C1)C(C(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3
InChI
InChI=1S/C26H25NO3/c1-18(2)25(20-14-12-19(3)13-15-20)26(28)30-24(17-27)21-8-7-11-23(16-21)29-22-9-5-4-6-10-22/h4-16,18,24-25H,1-3H3
InChIKey
OCJUGACFAAWZIC-UHFFFAOYSA-N
Compound name
[cyano-(3-phenoxyphenyl)methyl] 3-methyl-2-(4-methylphenyl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

399.18344 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.19072 205.3
[M+Na]+ 422.17266 211.5
[M-H]- 398.17616 211.6
[M+NH4]+ 417.21726 213.7
[M+K]+ 438.14660 204.8
[M+H-H2O]+ 382.18070 188.9
[M+HCOO]- 444.18164 219.9
[M+CH3COO]- 458.19729 232.7
[M+Na-2H]- 420.15811 202.3
[M]+ 399.18289 201.5
[M]- 399.18399 201.5
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