CID 319779

Ethyl 2-benzoylbutanoate

Structural Information

Molecular Formula
C13H16O3
SMILES
CCC(C(=O)C1=CC=CC=C1)C(=O)OCC
InChI
InChI=1S/C13H16O3/c1-3-11(13(15)16-4-2)12(14)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3
InChIKey
NZRZNJONGRRTNF-UHFFFAOYSA-N
Compound name
ethyl 2-benzoylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
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 150.2
[M+Na]+ 243.09916 155.7
[M-H]- 219.10266 153.3
[M+NH4]+ 238.14376 168.2
[M+K]+ 259.07310 154.6
[M+H-H2O]+ 203.10720 143.8
[M+HCOO]- 265.10814 171.5
[M+CH3COO]- 279.12379 189.6
[M+Na-2H]- 241.08461 152.5
[M]+ 220.10939 152.5
[M]- 220.11049 152.5
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