CID 600911

Ethyl 4-acetylbenzoate

Structural Information

Molecular Formula
C11H12O3
SMILES
CCOC(=O)C1=CC=C(C=C1)C(=O)C
InChI
InChI=1S/C11H12O3/c1-3-14-11(13)10-6-4-9(5-7-10)8(2)12/h4-7H,3H2,1-2H3
InChIKey
GLOAPLPTWAXAIG-UHFFFAOYSA-N
Compound name
ethyl 4-acetylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

451
Patents

192.07864 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.08592 139.6
[M+Na]+ 215.06786 147.2
[M-H]- 191.07136 143.5
[M+NH4]+ 210.11246 159.2
[M+K]+ 231.04180 146.2
[M+H-H2O]+ 175.07590 133.8
[M+HCOO]- 237.07684 162.7
[M+CH3COO]- 251.09249 183.8
[M+Na-2H]- 213.05331 143.7
[M]+ 192.07809 142.3
[M]- 192.07919 142.3
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