CID 20058852

90622-58-5

Structural Information

Molecular Formula

C₁₃H₂₈

SMILES

CCCC(C)CC(C)CC(C)CC

InChI

InChI=1S/C13H28/c1-6-8-12(4)10-13(5)9-11(3)7-2/h11-13H,6-10H2,1-5H3

InChIKey

PEYBKVQWVSPNDC-UHFFFAOYSA-N

Compound name

3,5,7-trimethyldecane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 82
Patents: 184.2191 Da
Monoisotopic Mass: 6.4
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]+	185.226376	151.8
[M+Na]+	207.208318	155.6
[M-H]-	183.211824	151.2
[M+NH4]+	202.252923	172.0
[M+K]+	223.182258	154.9
[M+H-H2O]+	167.216360	146.7
[M+HCOO]-	229.217301	170.3
[M+CH3COO]-	243.232951	191.1
[M+Na-2H]-	205.193766	151.4
[M]+	184.21855142	153.8
[M]-	184.21964858	153.8

Literature stripe

literature stripe

Patent stripe

patents stripe