CID 170250

1,2-heptanediol, 1-acetate

Structural Information

Molecular Formula

C₉H₁₈O₃

SMILES

CCCCCC(COC(=O)C)O

InChI

InChI=1S/C9H18O3/c1-3-4-5-6-9(11)7-12-8(2)10/h9,11H,3-7H2,1-2H3

InChIKey

BABJHQSZOPRXRG-UHFFFAOYSA-N

Compound name

2-hydroxyheptyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 174.1256 Da
Monoisotopic Mass: 1.8
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]+	175.13288	141.8
[M+Na]+	197.11482	147.3
[M-H]-	173.11832	140.3
[M+NH4]+	192.15942	161.5
[M+K]+	213.08876	147.1
[M+H-H2O]+	157.12286	136.9
[M+HCOO]-	219.12380	162.1
[M+CH3COO]-	233.13945	179.6
[M+Na-2H]-	195.10027	144.2
[M]+	174.12505	144.6
[M]-	174.12615	144.6

Literature stripe

literature stripe

Patent stripe

patents stripe