CID 79408

Ethyl 4-tert-butylbenzoate

Structural Information

Molecular Formula
C13H18O2
SMILES
CCOC(=O)C1=CC=C(C=C1)C(C)(C)C
InChI
InChI=1S/C13H18O2/c1-5-15-12(14)10-6-8-11(9-7-10)13(2,3)4/h6-9H,5H2,1-4H3
InChIKey
LIQWHXBLFOERRD-UHFFFAOYSA-N
Compound name
ethyl 4-tert-butylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

435
Patents

206.13068 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.137956 146.8
[M+Na]+ 229.119898 154.2
[M-H]- 205.123404 150.7
[M+NH4]+ 224.164503 166.4
[M+K]+ 245.093838 152.8
[M+H-H2O]+ 189.127940 141.5
[M+HCOO]- 251.128881 168.3
[M+CH3COO]- 265.144531 187.5
[M+Na-2H]- 227.105346 151.9
[M]+ 206.13013142 149.6
[M]- 206.13122858 149.6
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