CID 138671

2,2,7,7-tetramethyl-3,5-octadiyne

Structural Information

Molecular Formula

C₁₂H₁₈

SMILES

CC(C)(C)C#CC#CC(C)(C)C

InChI

InChI=1S/C12H18/c1-11(2,3)9-7-8-10-12(4,5)6/h1-6H3

InChIKey

VCVMWFDNPLLHKP-UHFFFAOYSA-N

Compound name

2,2,7,7-tetramethylocta-3,5-diyne

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 41
Patents: 162.14085 Da
Monoisotopic Mass: 4.4
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]+	163.14813	155.6
[M+Na]+	185.13007	164.7
[M-H]-	161.13357	156.9
[M+NH4]+	180.17467	169.7
[M+K]+	201.10401	162.0
[M+H-H2O]+	145.13811	143.1
[M+HCOO]-	207.13905	162.8
[M+CH3COO]-	221.15470	208.1
[M+Na-2H]-	183.11552	157.2
[M]+	162.14030	148.0
[M]-	162.14140	148.0

Literature stripe

literature stripe

Patent stripe

patents stripe