CID 18084

Vinyl methyladipate

Structural Information

Molecular Formula

C₉H₁₄O₄

SMILES

COC(=O)CCCCC(=O)OC=C

InChI

InChI=1S/C9H14O4/c1-3-13-9(11)7-5-4-6-8(10)12-2/h3H,1,4-7H2,2H3

InChIKey

ABUZDQCQXDZFRG-UHFFFAOYSA-N

Compound name

6-O-ethenyl 1-O-methyl hexanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 186.0892 Da
Monoisotopic Mass: 1.5
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]+	187.09648	140.4
[M+Na]+	209.07842	146.9
[M-H]-	185.08192	140.4
[M+NH4]+	204.12302	160.2
[M+K]+	225.05236	146.9
[M+H-H2O]+	169.08646	135.3
[M+HCOO]-	231.08740	162.9
[M+CH3COO]-	245.10305	181.8
[M+Na-2H]-	207.06387	143.6
[M]+	186.08865	145.1
[M]-	186.08975	145.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe