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

82
Patents

220.10994 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.11722 147.9
[M+Na]+ 243.09916 155.2
[M-H]- 219.10266 151.9
[M+NH4]+ 238.14376 166.7
[M+K]+ 259.07310 154.3
[M+H-H2O]+ 203.10720 142.5
[M+HCOO]- 265.10814 168.8
[M+CH3COO]- 279.12379 189.5
[M+Na-2H]- 241.08461 151.9
[M]+ 220.10939 150.9
[M]- 220.11049 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