CID 109101

Methyl 2-(4-isobutylphenyl)propanoate

Structural Information

Molecular Formula
C14H20O2
SMILES
CC(C)CC1=CC=C(C=C1)C(C)C(=O)OC
InChI
InChI=1S/C14H20O2/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(15)16-4/h5-8,10-11H,9H2,1-4H3
InChIKey
YNZYUHPFNYBBFF-UHFFFAOYSA-N
Compound name
methyl 2-[4-(2-methylpropyl)phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

349
Patents

220.14633 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.15361 152.1
[M+Na]+ 243.13555 163.6
[M+NH4]+ 238.18015 159.8
[M+K]+ 259.10949 157.9
[M-H]- 219.13905 153.5
[M+Na-2H]- 241.12100 157.3
[M]+ 220.14578 154.0
[M]- 220.14688 154.0
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