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]+ 395.29445 205.3
[M+Na]+ 417.27639 207.7
[M-H]- 393.27989 210.0
[M+NH4]+ 412.32099 216.4
[M+K]+ 433.25033 202.3
[M+H-H2O]+ 377.28443 195.6
[M+HCOO]- 439.28537 223.7
[M+CH3COO]- 453.30102 227.1
[M+Na-2H]- 415.26184 202.3
[M]+ 394.28662 210.4
[M]- 394.28772 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.