CID 10457

Suberic acid

Structural Information

Molecular Formula

C₈H₁₄O₄

SMILES

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

InChI

InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)

InChIKey

TYFQFVWCELRYAO-UHFFFAOYSA-N

Compound name

octanedioic acid

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 91
References: 87363
Patents: 174.0892 Da
Monoisotopic Mass: 1.0
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	146.4
[M+NH4]+	192.12302	144.1
[M+K]+	213.05236	143.2
[M-H]-	173.08192	135.3
[M+Na-2H]-	195.06387	139.4
[M]+	174.08865	138.3
[M]-	174.08975	138.3

Literature stripe

literature stripe

Patent stripe

patents stripe