CID 76335

3,3-dimethylbutyraldehyde

Structural Information

Molecular Formula

C₆H₁₂O

SMILES

CC(C)(C)CC=O

InChI

InChI=1S/C6H12O/c1-6(2,3)4-5-7/h5H,4H2,1-3H3

InChIKey

LTNUSYNQZJZUSY-UHFFFAOYSA-N

Compound name

3,3-dimethylbutanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 8896
Patents: 100.08881 Da
Monoisotopic Mass: 1.4
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]+	101.09609	120.7
[M+Na]+	123.07803	131.7
[M+NH4]+	118.12263	129.2
[M+K]+	139.05197	126.4
[M-H]-	99.081534	120.1
[M+Na-2H]-	121.06348	125.3
[M]+	100.08826	122.0
[M]-	100.08936	122.0

Literature stripe

literature stripe

Patent stripe

patents stripe