CID 162313

Hexanedioic acid, dianhydride with acetic acid

Structural Information

Molecular Formula

C₁₀H₁₄O₆

SMILES

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

InChI

InChI=1S/C10H14O6/c1-7(11)15-9(13)5-3-4-6-10(14)16-8(2)12/h3-6H2,1-2H3

InChIKey

RFANYEWAHJJLAD-UHFFFAOYSA-N

Compound name

diacetyl hexanedioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 125
Patents: 230.07904 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]+	231.08632	148.3
[M+Na]+	253.06826	154.3
[M-H]-	229.07176	148.4
[M+NH4]+	248.11286	166.2
[M+K]+	269.04220	155.6
[M+H-H2O]+	213.07630	143.0
[M+HCOO]-	275.07724	169.3
[M+CH3COO]-	289.09289	188.5
[M+Na-2H]-	251.05371	148.8
[M]+	230.07849	154.3
[M]-	230.07959	154.3

Literature stripe

literature stripe

Patent stripe

patents stripe