CID 21156072

Heptanal, 3,5,5-trimethyl-

Structural Information

Molecular Formula

C₁₀H₂₀O

SMILES

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

InChI

InChI=1S/C10H20O/c1-5-10(3,4)8-9(2)6-7-11/h7,9H,5-6,8H2,1-4H3

InChIKey

PCVQXUYBCYOTEJ-UHFFFAOYSA-N

Compound name

3,5,5-trimethylheptanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 156.15141 Da
Monoisotopic Mass: 3.3
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]+	157.15869	138.2
[M+Na]+	179.14063	144.4
[M-H]-	155.14413	138.3
[M+NH4]+	174.18523	159.6
[M+K]+	195.11457	143.9
[M+H-H2O]+	139.14867	134.1
[M+HCOO]-	201.14961	158.7
[M+CH3COO]-	215.16526	181.6
[M+Na-2H]-	177.12608	142.7
[M]+	156.15086	140.7
[M]-	156.15196	140.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe