CID 152459

2-ethyladipic acid

Structural Information

Molecular Formula

C₈H₁₄O₄

SMILES

CCC(CCCC(=O)O)C(=O)O

InChI

InChI=1S/C8H14O4/c1-2-6(8(11)12)4-3-5-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12)

InChIKey

FANBESOFXBDQSH-UHFFFAOYSA-N

Compound name

2-ethylhexanedioic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 4
References: 1231
Patents: 174.0892 Da
Monoisotopic Mass: 0.9
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]+	175.09648	138.9
[M+Na]+	197.07842	144.3
[M-H]-	173.08192	136.1
[M+NH4]+	192.12302	157.5
[M+K]+	213.05236	143.8
[M+H-H2O]+	157.08646	134.2
[M+HCOO]-	219.08740	157.4
[M+CH3COO]-	233.10305	176.7
[M+Na-2H]-	195.06387	140.1
[M]+	174.08865	139.5
[M]-	174.08975	139.5

Literature stripe

literature stripe

Patent stripe

patents stripe