CID 22617082

1,7-decanediol

Structural Information

Molecular Formula

C₁₀H₂₂O₂

SMILES

CCCC(CCCCCCO)O

InChI

InChI=1S/C10H22O2/c1-2-7-10(12)8-5-3-4-6-9-11/h10-12H,2-9H2,1H3

InChIKey

QGNYXNXFYTZJHR-UHFFFAOYSA-N

Compound name

decane-1,7-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 126
Patents: 174.16199 Da
Monoisotopic Mass: 2.1
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]+	175.16927	145.4
[M+Na]+	197.15121	149.8
[M-H]-	173.15471	142.1
[M+NH4]+	192.19581	164.4
[M+K]+	213.12515	148.1
[M+H-H2O]+	157.15925	140.5
[M+HCOO]-	219.16019	164.3
[M+CH3COO]-	233.17584	178.7
[M+Na-2H]-	195.13666	147.9
[M]+	174.16144	146.5
[M]-	174.16254	146.5

Literature stripe

literature stripe

Patent stripe

patents stripe