CID 10457

Octanedioic 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

8
Annotation Hits: 91
References: 44550
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	138.8
[M+Na]+	197.07842	144.3
[M-H]-	173.08192	135.9
[M+NH4]+	192.12302	157.4
[M+K]+	213.05236	143.3
[M+H-H2O]+	157.08646	134.0
[M+HCOO]-	219.08740	158.2
[M+CH3COO]-	233.10305	175.8
[M+Na-2H]-	195.06387	141.2
[M]+	174.08865	140.1
[M]-	174.08975	140.1

Literature stripe

literature stripe

Patent stripe

patents stripe