CID 138418

Propyl 2,2-dimethylpropanoate

Structural Information

Molecular Formula

C₈H₁₆O₂

SMILES

CCCOC(=O)C(C)(C)C

InChI

InChI=1S/C8H16O2/c1-5-6-10-7(9)8(2,3)4/h5-6H2,1-4H3

InChIKey

QMKUYPGVVVLYSR-UHFFFAOYSA-N

Compound name

propyl 2,2-dimethylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2433
Patents: 144.11504 Da
Monoisotopic Mass: 2.4
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	132.4
[M+Na]+	167.104258	139.6
[M-H]-	143.107764	133.0
[M+NH4]+	162.148863	154.4
[M+K]+	183.078198	140.1
[M+H-H2O]+	127.112300	128.5
[M+HCOO]-	189.113241	153.8
[M+CH3COO]-	203.128891	176.1
[M+Na-2H]-	165.089706	138.0
[M]+	144.11449142	135.5
[M]-	144.11558858	135.5

Literature stripe

literature stripe

Patent stripe

patents stripe