CID 109637

Hexanoic acid, 4-methylphenyl ester

Structural Information

Molecular Formula
C13H18O2
SMILES
CCCCCC(=O)OC1=CC=C(C=C1)C
InChI
InChI=1S/C13H18O2/c1-3-4-5-6-13(14)15-12-9-7-11(2)8-10-12/h7-10H,3-6H2,1-2H3
InChIKey
CUKVJQWRXQTFRF-UHFFFAOYSA-N
Compound name
(4-methylphenyl) hexanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

106
Patents

206.13068 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.13796 147.7
[M+Na]+ 229.11990 160.1
[M+NH4]+ 224.16450 155.8
[M+K]+ 245.09384 153.0
[M-H]- 205.12340 149.6
[M+Na-2H]- 227.10535 153.9
[M]+ 206.13013 150.0
[M]- 206.13123 150.0
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