CID 175303

Einecs 277-064-3

Structural Information

Molecular Formula
C33H31NO2
SMILES
CCCCCCCC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)OC3=CC=C(C=C3)C4=CC=C(C=C4)C#N
InChI
InChI=1S/C33H31NO2/c1-2-3-4-5-6-7-25-8-12-27(13-9-25)29-16-18-31(19-17-29)33(35)36-32-22-20-30(21-23-32)28-14-10-26(24-34)11-15-28/h8-23H,2-7H2,1H3
InChIKey
YTSKNVPWUIOPIL-UHFFFAOYSA-N
Compound name
[4-(4-cyanophenyl)phenyl] 4-(4-heptylphenyl)benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

29
Patents

473.23547 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.24275 228.1
[M+Na]+ 496.22469 235.4
[M-H]- 472.22819 236.0
[M+NH4]+ 491.26929 233.7
[M+K]+ 512.19863 223.9
[M+H-H2O]+ 456.23273 209.5
[M+HCOO]- 518.23367 243.6
[M+CH3COO]- 532.24932 245.1
[M+Na-2H]- 494.21014 225.1
[M]+ 473.23492 224.4
[M]- 473.23602 224.4
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