CID 12688322

84819-91-0

Structural Information

Molecular Formula

C₈H₁₂O₄

SMILES

CC(C(=C)C(=O)OC)C(=O)OC

InChI

InChI=1S/C8H12O4/c1-5(7(9)11-3)6(2)8(10)12-4/h6H,1H2,2-4H3

InChIKey

KXNLSTIZFSBQOW-UHFFFAOYSA-N

Compound name

dimethyl 2-methyl-3-methylidenebutanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 172.07356 Da
Monoisotopic Mass: 1.1
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]+	173.080836	135.2
[M+Na]+	195.062778	141.8
[M-H]-	171.066284	135.6
[M+NH4]+	190.107383	155.4
[M+K]+	211.036718	143.0
[M+H-H2O]+	155.070820	130.6
[M+HCOO]-	217.071761	156.1
[M+CH3COO]-	231.087411	180.6
[M+Na-2H]-	193.048226	136.5
[M]+	172.07301142	138.3
[M]-	172.07410858	138.3

Literature stripe

literature stripe

Patent stripe

patents stripe