CID 576673

2-ethylhexyl 4-methylbenzoate

Structural Information

Molecular Formula
C16H24O2
SMILES
CCCCC(CC)COC(=O)C1=CC=C(C=C1)C
InChI
InChI=1S/C16H24O2/c1-4-6-7-14(5-2)12-18-16(17)15-10-8-13(3)9-11-15/h8-11,14H,4-7,12H2,1-3H3
InChIKey
TWNIZMMQPHBJLJ-UHFFFAOYSA-N
Compound name
2-ethylhexyl 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

103
Patents

248.17763 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.184906 161.7
[M+Na]+ 271.166848 166.9
[M-H]- 247.170354 164.6
[M+NH4]+ 266.211453 179.2
[M+K]+ 287.140788 164.7
[M+H-H2O]+ 231.174890 155.0
[M+HCOO]- 293.175831 182.6
[M+CH3COO]- 307.191481 197.7
[M+Na-2H]- 269.152296 163.0
[M]+ 248.17708142 165.4
[M]- 248.17817858 165.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe