CID 12730066

Adipic an-hydride

Structural Information

Molecular Formula

C₁₂H₁₈O₇

SMILES

C(CCC(=O)OC(=O)CCCCC(=O)O)CC(=O)O

InChI

InChI=1S/C12H18O7/c13-9(14)5-1-3-7-11(17)19-12(18)8-4-2-6-10(15)16/h1-8H2,(H,13,14)(H,15,16)

InChIKey

OPLLFZWMHQDZET-UHFFFAOYSA-N

Compound name

6-(5-carboxypentanoyloxy)-6-oxohexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6060
Patents: 274.10526 Da
Monoisotopic Mass: 0.2
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]+	275.112536	161.1
[M+Na]+	297.094478	165.0
[M-H]-	273.097984	157.7
[M+NH4]+	292.139083	175.3
[M+K]+	313.068418	164.6
[M+H-H2O]+	257.102520	155.3
[M+HCOO]-	319.103461	178.4
[M+CH3COO]-	333.119111	193.0
[M+Na-2H]-	295.079926	159.5
[M]+	274.10471142	165.5
[M]-	274.10580858	165.5

Literature stripe

literature stripe

Patent stripe

patents stripe