CID 16217416

Benzyl 2-propylacrylate

Structural Information

Molecular Formula

C₁₃H₁₆O₂

SMILES

CCCC(=C)C(=O)OCC1=CC=CC=C1

InChI

InChI=1S/C13H16O2/c1-3-7-11(2)13(14)15-10-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10H2,1H3

InChIKey

VVMMMVHSJPQPMA-UHFFFAOYSA-N

Compound name

benzyl 2-methylidenepentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 551
Patents: 204.11504 Da
Monoisotopic Mass: 3.5
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	147.0
[M+Na]+	227.104258	152.9
[M-H]-	203.107764	150.1
[M+NH4]+	222.148863	165.9
[M+K]+	243.078198	150.8
[M+H-H2O]+	187.112300	140.8
[M+HCOO]-	249.113241	169.2
[M+CH3COO]-	263.128891	186.7
[M+Na-2H]-	225.089706	150.6
[M]+	204.11449142	148.6
[M]-	204.11558858	148.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe