CID 249817

620-80-4

Structural Information

Molecular Formula
C13H14O3
SMILES
CCOC(=O)C(=CC1=CC=CC=C1)C(=O)C
InChI
InChI=1S/C13H14O3/c1-3-16-13(15)12(10(2)14)9-11-7-5-4-6-8-11/h4-9H,3H2,1-2H3
InChIKey
AYZGINZXVVKWKV-UHFFFAOYSA-N
Compound name
ethyl 2-benzylidene-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

102
Patents

218.0943 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.10158 148.8
[M+Na]+ 241.08352 154.7
[M-H]- 217.08702 152.0
[M+NH4]+ 236.12812 166.9
[M+K]+ 257.05746 153.0
[M+H-H2O]+ 201.09156 142.5
[M+HCOO]- 263.09250 170.4
[M+CH3COO]- 277.10815 188.0
[M+Na-2H]- 239.06897 151.2
[M]+ 218.09375 150.4
[M]- 218.09485 150.4
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