CID 3016849

54110-97-3

Structural Information

Molecular Formula

C₁₃H₁₆O₂

SMILES

CCC(=CC1=CC=CC=C1)C(=O)OCC

InChI

InChI=1S/C13H16O2/c1-3-12(13(14)15-4-2)10-11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3

InChIKey

CMDBGQQPIQOIAK-UHFFFAOYSA-N

Compound name

ethyl 2-benzylidenebutanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 15
Patents: 204.11504 Da
Monoisotopic Mass: 3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	205.122316	147.2
[M+Na]+	227.104258	153.2
[M-H]-	203.107764	150.4
[M+NH4]+	222.148863	166.2
[M+K]+	243.078198	151.1
[M+H-H2O]+	187.112300	141.0
[M+HCOO]-	249.113241	169.4
[M+CH3COO]-	263.128891	186.0
[M+Na-2H]-	225.089706	150.8
[M]+	204.11449142	148.7
[M]-	204.11558858	148.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe