CID 3023427

Benzeneacetic acid, [4-(1-methylethyl)phenyl]methyl ester

Structural Information

Molecular Formula
C18H20O2
SMILES
CC(C)C1=CC=C(C=C1)COC(=O)CC2=CC=CC=C2
InChI
InChI=1S/C18H20O2/c1-14(2)17-10-8-16(9-11-17)13-20-18(19)12-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3
InChIKey
YLYZPMRGUDMETE-UHFFFAOYSA-N
Compound name
(4-propan-2-ylphenyl)methyl 2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.14633 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.15361 164.2
[M+Na]+ 291.13555 169.8
[M-H]- 267.13905 170.4
[M+NH4]+ 286.18015 180.3
[M+K]+ 307.10949 166.4
[M+H-H2O]+ 251.14359 156.3
[M+HCOO]- 313.14453 185.9
[M+CH3COO]- 327.16018 199.4
[M+Na-2H]- 289.12100 166.9
[M]+ 268.14578 165.9
[M]- 268.14688 165.9
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.