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

19
Patents

366.2559 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.263176 196.1
[M+Na]+ 389.245118 199.7
[M-H]- 365.248624 201.1
[M+NH4]+ 384.289723 208.4
[M+K]+ 405.219058 194.2
[M+H-H2O]+ 349.253160 186.6
[M+HCOO]- 411.254101 216.2
[M+CH3COO]- 425.269751 220.4
[M+Na-2H]- 387.230566 195.3
[M]+ 366.25535142 201.1
[M]- 366.25644858 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