CID 3034957

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

Structural Information

Molecular Formula
C27H38O2
SMILES
CCCCCCCCCC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)CC(C)CC
InChI
InChI=1S/C27H38O2/c1-4-6-7-8-9-10-11-12-23-13-17-25(18-14-23)27(28)29-26-19-15-24(16-20-26)21-22(3)5-2/h13-20,22H,4-12,21H2,1-3H3
InChIKey
UUAXXIIHIPWNOU-UHFFFAOYSA-N
Compound name
[4-(2-methylbutyl)phenyl] 4-nonylbenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

394.28717 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.294446 205.3
[M+Na]+ 417.276388 207.7
[M-H]- 393.279894 210.0
[M+NH4]+ 412.320993 216.4
[M+K]+ 433.250328 202.3
[M+H-H2O]+ 377.284430 195.6
[M+HCOO]- 439.285371 223.7
[M+CH3COO]- 453.301021 227.1
[M+Na-2H]- 415.261836 202.3
[M]+ 394.28662142 210.4
[M]- 394.28771858 210.4
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

No patent data available for this compound.