CID 22184280

Tetrahydrofurfuryl hydrogen adipate

Structural Information

Molecular Formula

C₁₁H₁₈O₅

SMILES

C1CC(OC1)COC(=O)CCCCC(=O)O

InChI

InChI=1S/C11H18O5/c12-10(13)5-1-2-6-11(14)16-8-9-4-3-7-15-9/h9H,1-8H2,(H,12,13)

InChIKey

MYAALGBQWWRACC-UHFFFAOYSA-N

Compound name

6-oxo-6-(oxolan-2-ylmethoxy)hexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 109
Patents: 230.11542 Da
Monoisotopic Mass: 0.7
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]+	231.122696	153.5
[M+Na]+	253.104638	157.3
[M-H]-	229.108144	155.1
[M+NH4]+	248.149243	170.6
[M+K]+	269.078578	157.7
[M+H-H2O]+	213.112680	147.7
[M+HCOO]-	275.113621	172.2
[M+CH3COO]-	289.129271	185.1
[M+Na-2H]-	251.090086	154.6
[M]+	230.11487142	155.1
[M]-	230.11596858	155.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe