CID 522067

2-methyladipic acid

Structural Information

Molecular Formula

C₇H₁₂O₄

SMILES

CC(CCCC(=O)O)C(=O)O

InChI

InChI=1S/C7H12O4/c1-5(7(10)11)3-2-4-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)

InChIKey

JZUMVFMLJGSMRF-UHFFFAOYSA-N

Compound name

2-methylhexanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 7183
Patents: 160.07356 Da
Monoisotopic Mass: 0.5
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]+	161.08084	134.6
[M+Na]+	183.06278	142.0
[M+NH4]+	178.10738	139.8
[M+K]+	199.03672	139.8
[M-H]-	159.06628	130.8
[M+Na-2H]-	181.04823	135.0
[M]+	160.07301	134.0
[M]-	160.07411	134.0

Literature stripe

literature stripe

Patent stripe

patents stripe