CID 89304

3,4,5-trimethylheptane

Structural Information

Molecular Formula

C₁₀H₂₂

SMILES

CCC(C)C(C)C(C)CC

InChI

InChI=1S/C10H22/c1-6-8(3)10(5)9(4)7-2/h8-10H,6-7H2,1-5H3

InChIKey

LJIIBBYARMPSMT-UHFFFAOYSA-N

Compound name

3,4,5-trimethylheptane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 432
Patents: 142.17215 Da
Monoisotopic Mass: 4.8
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]+	143.179426	137.6
[M+Na]+	165.161368	142.6
[M-H]-	141.164874	137.6
[M+NH4]+	160.205973	159.4
[M+K]+	181.135308	142.8
[M+H-H2O]+	125.169410	133.1
[M+HCOO]-	187.170351	157.1
[M+CH3COO]-	201.186001	182.1
[M+Na-2H]-	163.146816	138.9
[M]+	142.17160142	138.5
[M]-	142.17269858	138.5

Literature stripe

literature stripe

Patent stripe

patents stripe