CID 3018844

4-heptylphenyl 4-heptylbenzoate

Structural Information

Molecular Formula
C27H38O2
SMILES
CCCCCCCC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)CCCCCCC
InChI
InChI=1S/C27H38O2/c1-3-5-7-9-11-13-23-15-19-25(20-16-23)27(28)29-26-21-17-24(18-22-26)14-12-10-8-6-4-2/h15-22H,3-14H2,1-2H3
InChIKey
PWXQVCFBGSAERC-UHFFFAOYSA-N
Compound name
(4-heptylphenyl) 4-heptylbenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

394.28717 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.294446 205.2
[M+Na]+ 417.276388 207.8
[M-H]- 393.279894 209.7
[M+NH4]+ 412.320993 216.3
[M+K]+ 433.250328 201.9
[M+H-H2O]+ 377.284430 195.3
[M+HCOO]- 439.285371 224.6
[M+CH3COO]- 453.301021 226.3
[M+Na-2H]- 415.261836 203.3
[M]+ 394.28662142 210.9
[M]- 394.28771858 210.9
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