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

11
Patents

394.28717 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.29445 205.2
[M+Na]+ 417.27639 207.8
[M-H]- 393.27989 209.7
[M+NH4]+ 412.32099 216.3
[M+K]+ 433.25033 201.9
[M+H-H2O]+ 377.28443 195.3
[M+HCOO]- 439.28537 224.6
[M+CH3COO]- 453.30102 226.3
[M+Na-2H]- 415.26184 203.3
[M]+ 394.28662 210.9
[M]- 394.28772 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