CID 196

Adipic acid

Structural Information

Molecular Formula

C₆H₁₀O₄

SMILES

C(CCC(=O)O)CC(=O)O

InChI

InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)

InChIKey

WNLRTRBMVRJNCN-UHFFFAOYSA-N

Compound name

hexanedioic acid

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 577
References: 126449
Patents: 146.0579 Da
Monoisotopic Mass: 0.1
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]+	147.065176	129.5
[M+Na]+	169.047118	135.9
[M-H]-	145.050624	127.0
[M+NH4]+	164.091723	149.3
[M+K]+	185.021058	135.4
[M+H-H2O]+	129.055160	125.1
[M+HCOO]-	191.056101	149.6
[M+CH3COO]-	205.071751	169.8
[M+Na-2H]-	167.032566	133.0
[M]+	146.05735142	130.0
[M]-	146.05844858	130.0

Literature stripe

literature stripe

Patent stripe

patents stripe