CID 104352

Einecs 258-244-0

Structural Information

Molecular Formula
C31H33NO5
SMILES
CCCCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C(=O)OC3=C(C=C(C=C3)CCCC)C#N
InChI
InChI=1S/C31H33NO5/c1-3-5-7-8-20-35-27-15-11-24(12-16-27)30(33)36-28-17-13-25(14-18-28)31(34)37-29-19-10-23(9-6-4-2)21-26(29)22-32/h10-19,21H,3-9,20H2,1-2H3
InChIKey
LUFFCZRQCYEJQL-UHFFFAOYSA-N
Compound name
[4-(4-butyl-2-cyanophenoxy)carbonylphenyl] 4-hexoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

499.23587 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.24315 227.7
[M+Na]+ 522.22509 233.8
[M-H]- 498.22859 233.7
[M+NH4]+ 517.26969 232.8
[M+K]+ 538.19903 226.5
[M+H-H2O]+ 482.23313 210.0
[M+HCOO]- 544.23407 243.0
[M+CH3COO]- 558.24972 248.6
[M+Na-2H]- 520.21054 223.5
[M]+ 499.23532 228.9
[M]- 499.23642 228.9
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