CID 5365103

123-48-8

Structural Information

Molecular Formula

C₁₂H₂₄

SMILES

C/C(=C\C(C)(C)C)/CC(C)(C)C

InChI

InChI=1S/C12H24/c1-10(8-11(2,3)4)9-12(5,6)7/h8H,9H2,1-7H3/b10-8+

InChIKey

NBUMCEJRJRRLCA-CSKARUKUSA-N

Compound name

(E)-2,2,4,6,6-pentamethylhept-3-ene

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 714
Patents: 168.1878 Da
Monoisotopic Mass: 5.2
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]+	169.19508	142.6
[M+Na]+	191.17702	148.8
[M-H]-	167.18052	143.0
[M+NH4]+	186.22162	164.0
[M+K]+	207.15096	147.8
[M+H-H2O]+	151.18506	139.2
[M+HCOO]-	213.18600	160.7
[M+CH3COO]-	227.20165	184.1
[M+Na-2H]-	189.16247	147.0
[M]+	168.18725	143.7
[M]-	168.18835	143.7

Literature stripe

literature stripe

Patent stripe

patents stripe