CID 537309

2-butoxy-1-methylethyl acetate

Structural Information

Molecular Formula

C₉H₁₈O₃

SMILES

CCCCOCC(C)OC(=O)C

InChI

InChI=1S/C9H18O3/c1-4-5-6-11-7-8(2)12-9(3)10/h8H,4-7H2,1-3H3

InChIKey

FUWDFGKRNIDKAE-UHFFFAOYSA-N

Compound name

1-butoxypropan-2-yl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15851
Patents: 174.1256 Da
Monoisotopic Mass: 1.7
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]+	175.13288	140.9
[M+Na]+	197.11482	146.8
[M-H]-	173.11832	140.9
[M+NH4]+	192.15942	161.4
[M+K]+	213.08876	147.6
[M+H-H2O]+	157.12286	135.9
[M+HCOO]-	219.12380	162.8
[M+CH3COO]-	233.13945	182.3
[M+Na-2H]-	195.10027	144.0
[M]+	174.12505	145.7
[M]-	174.12615	145.7

Literature stripe

literature stripe

Patent stripe

patents stripe