CID 219337

1,2-dimethylpropyl acetate

Structural Information

Molecular Formula

C₇H₁₄O₂

SMILES

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

InChI

InChI=1S/C7H14O2/c1-5(2)6(3)9-7(4)8/h5-6H,1-4H3

InChIKey

ZLSXRPTWWRGMTJ-UHFFFAOYSA-N

Compound name

3-methylbutan-2-yl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 254
Patents: 130.09938 Da
Monoisotopic Mass: 1.9
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]+	131.106656	128.4
[M+Na]+	153.088598	135.0
[M-H]-	129.092104	128.9
[M+NH4]+	148.133203	150.6
[M+K]+	169.062538	136.2
[M+H-H2O]+	113.096640	124.1
[M+HCOO]-	175.097581	149.6
[M+CH3COO]-	189.113231	175.2
[M+Na-2H]-	151.074046	131.3
[M]+	130.09883142	130.3
[M]-	130.09992858	130.3

Literature stripe

literature stripe

Patent stripe

patents stripe