CID 13844704

Tert-butyl 4-acetylbenzoate

Structural Information

Molecular Formula
C13H16O3
SMILES
CC(=O)C1=CC=C(C=C1)C(=O)OC(C)(C)C
InChI
InChI=1S/C13H16O3/c1-9(14)10-5-7-11(8-6-10)12(15)16-13(2,3)4/h5-8H,1-4H3
InChIKey
QXQXBZLXIAUIBG-UHFFFAOYSA-N
Compound name
tert-butyl 4-acetylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

220.10994 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.117216 147.9
[M+Na]+ 243.099158 155.2
[M-H]- 219.102664 151.9
[M+NH4]+ 238.143763 166.7
[M+K]+ 259.073098 154.3
[M+H-H2O]+ 203.107200 142.5
[M+HCOO]- 265.108141 168.8
[M+CH3COO]- 279.123791 189.5
[M+Na-2H]- 241.084606 151.9
[M]+ 220.10939142 150.9
[M]- 220.11048858 150.9
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

patents stripe