CID 4145510

4-tert-butylphenyl 2-methylbenzoate

Structural Information

Molecular Formula
C18H20O2
SMILES
CC1=CC=CC=C1C(=O)OC2=CC=C(C=C2)C(C)(C)C
InChI
InChI=1S/C18H20O2/c1-13-7-5-6-8-16(13)17(19)20-15-11-9-14(10-12-15)18(2,3)4/h5-12H,1-4H3
InChIKey
BQEVUXZKZGXPNE-UHFFFAOYSA-N
Compound name
(4-tert-butylphenyl) 2-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.14633 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.15361 162.9
[M+Na]+ 291.13555 170.3
[M-H]- 267.13905 169.9
[M+NH4]+ 286.18015 179.7
[M+K]+ 307.10949 167.1
[M+H-H2O]+ 251.14359 155.9
[M+HCOO]- 313.14453 184.1
[M+CH3COO]- 327.16018 199.4
[M+Na-2H]- 289.12100 167.1
[M]+ 268.14578 165.2
[M]- 268.14688 165.2
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.