CID 7959

1,3-dimethylbutyl acetate

Structural Information

Molecular Formula

C₈H₁₆O₂

SMILES

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

InChI

InChI=1S/C8H16O2/c1-6(2)5-7(3)10-8(4)9/h6-7H,5H2,1-4H3

InChIKey

CPIVYSAVIPTCCX-UHFFFAOYSA-N

Compound name

4-methylpentan-2-yl acetate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 1
References: 3292
Patents: 144.11504 Da
Monoisotopic Mass: 2.2
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]+	145.122316	133.1
[M+Na]+	167.104258	139.3
[M-H]-	143.107764	133.5
[M+NH4]+	162.148863	154.8
[M+K]+	183.078198	140.4
[M+H-H2O]+	127.112300	128.7
[M+HCOO]-	189.113241	154.1
[M+CH3COO]-	203.128891	178.2
[M+Na-2H]-	165.089706	135.5
[M]+	144.11449142	135.4
[M]-	144.11558858	135.4

Literature stripe

literature stripe

Patent stripe

patents stripe