CID 3824520

2,3,3-trimethylbutanal

Structural Information

Molecular Formula

C₇H₁₄O

SMILES

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

InChI

InChI=1S/C7H14O/c1-6(5-8)7(2,3)4/h5-6H,1-4H3

InChIKey

IHZLWFWSVIGUST-UHFFFAOYSA-N

Compound name

2,3,3-trimethylbutanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 620
Patents: 114.10446 Da
Monoisotopic Mass: 2.0
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]+	115.111736	124.1
[M+Na]+	137.093678	131.7
[M-H]-	113.097184	124.9
[M+NH4]+	132.138283	147.3
[M+K]+	153.067618	132.0
[M+H-H2O]+	97.101720	120.7
[M+HCOO]-	159.102661	145.6
[M+CH3COO]-	173.118311	171.8
[M+Na-2H]-	135.079126	130.3
[M]+	114.10391142	125.5
[M]-	114.10500858	125.5

Literature stripe

literature stripe

Patent stripe

patents stripe