CID 3018843

4-pentylphenyl 4-heptylbenzoate

Structural Information

Molecular Formula
C25H34O2
SMILES
CCCCCCCC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)CCCCC
InChI
InChI=1S/C25H34O2/c1-3-5-7-8-10-12-21-13-17-23(18-14-21)25(26)27-24-19-15-22(16-20-24)11-9-6-4-2/h13-20H,3-12H2,1-2H3
InChIKey
ANBMVPQBRCOMBX-UHFFFAOYSA-N
Compound name
(4-pentylphenyl) 4-heptylbenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

24
Patents

366.2559 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.26318 196.1
[M+Na]+ 389.24512 199.7
[M-H]- 365.24862 201.1
[M+NH4]+ 384.28972 208.4
[M+K]+ 405.21906 194.2
[M+H-H2O]+ 349.25316 186.6
[M+HCOO]- 411.25410 216.2
[M+CH3COO]- 425.26975 220.4
[M+Na-2H]- 387.23057 195.3
[M]+ 366.25535 201.1
[M]- 366.25645 201.1
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