CID 107131

3601-65-8

Structural Information

Molecular Formula

C₈H₁₆O

SMILES

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

InChI

InChI=1S/C8H16O/c1-6(2)8(4)7(3)5-9/h5-8H,1-4H3

InChIKey

SITBGJYOJQJHHU-UHFFFAOYSA-N

Compound name

2,3,4-trimethylpentanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 128.12012 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]+	129.127396	129.7
[M+Na]+	151.109338	135.8
[M-H]-	127.112844	130.1
[M+NH4]+	146.153943	152.0
[M+K]+	167.083278	136.4
[M+H-H2O]+	111.117380	125.5
[M+HCOO]-	173.118321	150.4
[M+CH3COO]-	187.133971	177.0
[M+Na-2H]-	149.094786	132.2
[M]+	128.11957142	130.6
[M]-	128.12066858	130.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe