CID 221757

4-tert-butylphenyl 4-methoxybenzoate

Structural Information

Molecular Formula
C18H20O3
SMILES
CC(C)(C)C1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)OC
InChI
InChI=1S/C18H20O3/c1-18(2,3)14-7-11-16(12-8-14)21-17(19)13-5-9-15(20-4)10-6-13/h5-12H,1-4H3
InChIKey
XUXUBGRVTUHJHV-UHFFFAOYSA-N
Compound name
(4-tert-butylphenyl) 4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

284.14124 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.14852 166.5
[M+Na]+ 307.13046 173.7
[M-H]- 283.13396 173.5
[M+NH4]+ 302.17506 182.5
[M+K]+ 323.10440 171.2
[M+H-H2O]+ 267.13850 159.2
[M+HCOO]- 329.13944 187.9
[M+CH3COO]- 343.15509 201.5
[M+Na-2H]- 305.11591 170.7
[M]+ 284.14069 170.2
[M]- 284.14179 170.2
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