CID 23500968

2-propylheptyl acrylate

Structural Information

Molecular Formula

C₁₃H₂₄O₂

SMILES

CCCCCC(CCC)COC(=O)C=C

InChI

InChI=1S/C13H24O2/c1-4-7-8-10-12(9-5-2)11-15-13(14)6-3/h6,12H,3-5,7-11H2,1-2H3

InChIKey

RXBOCDZLKBPILN-UHFFFAOYSA-N

Compound name

2-propylheptyl prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2867
Patents: 212.17763 Da
Monoisotopic Mass: 4.9
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]+	213.18491	154.2
[M+Na]+	235.16685	162.9
[M+NH4]+	230.21145	160.5
[M+K]+	251.14079	156.7
[M-H]-	211.17035	152.6
[M+Na-2H]-	233.15230	155.6
[M]+	212.17708	154.7
[M]-	212.17818	154.7

Literature stripe

literature stripe

Patent stripe

patents stripe