CID 3017445

1-methylheptyl methacrylate

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

CCCCCCC(C)OC(=O)C(=C)C

InChI

InChI=1S/C12H22O2/c1-5-6-7-8-9-11(4)14-12(13)10(2)3/h11H,2,5-9H2,1,3-4H3

InChIKey

KUZUWYWVINGZKL-UHFFFAOYSA-N

Compound name

octan-2-yl 2-methylprop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 599
Patents: 198.16199 Da
Monoisotopic Mass: 4.8
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]+	199.169266	150.3
[M+Na]+	221.151208	155.2
[M-H]-	197.154714	149.9
[M+NH4]+	216.195813	169.7
[M+K]+	237.125148	154.5
[M+H-H2O]+	181.159250	145.1
[M+HCOO]-	243.160191	170.1
[M+CH3COO]-	257.175841	189.3
[M+Na-2H]-	219.136656	150.6
[M]+	198.16144142	153.4
[M]-	198.16253858	153.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe