CID 3034956

Benzoic acid, 4-heptyl-, 4-(2-methylbutyl)phenyl ester

Structural Information

Molecular Formula
C25H34O2
SMILES
CCCCCCCC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)CC(C)CC
InChI
InChI=1S/C25H34O2/c1-4-6-7-8-9-10-21-11-15-23(16-12-21)25(26)27-24-17-13-22(14-18-24)19-20(3)5-2/h11-18,20H,4-10,19H2,1-3H3
InChIKey
FDEGAJXXHOXMTG-UHFFFAOYSA-N
Compound name
[4-(2-methylbutyl)phenyl] 4-heptylbenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

366.2559 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.26318 196.2
[M+Na]+ 389.24512 199.5
[M-H]- 365.24862 201.3
[M+NH4]+ 384.28972 208.4
[M+K]+ 405.21906 194.5
[M+H-H2O]+ 349.25316 186.9
[M+HCOO]- 411.25410 215.3
[M+CH3COO]- 425.26975 221.3
[M+Na-2H]- 387.23057 194.2
[M]+ 366.25535 200.6
[M]- 366.25645 200.6
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