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]+ 269.153606 162.9
[M+Na]+ 291.135548 170.3
[M-H]- 267.139054 169.9
[M+NH4]+ 286.180153 179.7
[M+K]+ 307.109488 167.1
[M+H-H2O]+ 251.143590 155.9
[M+HCOO]- 313.144531 184.1
[M+CH3COO]- 327.160181 199.4
[M+Na-2H]- 289.120996 167.1
[M]+ 268.14578142 165.2
[M]- 268.14687858 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.