CID 385

Pimelic acid

Structural Information

Molecular Formula

C₇H₁₂O₄

SMILES

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

InChI

InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)

InChIKey

WLJVNTCWHIRURA-UHFFFAOYSA-N

Compound name

heptanedioic acid

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 505
References: 75230
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	134.1
[M+Na]+	183.06278	140.1
[M-H]-	159.06628	131.5
[M+NH4]+	178.10738	153.3
[M+K]+	199.03672	139.4
[M+H-H2O]+	143.07082	129.6
[M+HCOO]-	205.07176	153.9
[M+CH3COO]-	219.08741	172.8
[M+Na-2H]-	181.04823	137.1
[M]+	160.07301	135.1
[M]-	160.07411	135.1

Literature stripe

literature stripe

Patent stripe

patents stripe