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]+ 367.263176 196.2
[M+Na]+ 389.245118 199.5
[M-H]- 365.248624 201.3
[M+NH4]+ 384.289723 208.4
[M+K]+ 405.219058 194.5
[M+H-H2O]+ 349.253160 186.9
[M+HCOO]- 411.254101 215.3
[M+CH3COO]- 425.269751 221.3
[M+Na-2H]- 387.230566 194.2
[M]+ 366.25535142 200.6
[M]- 366.25644858 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