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

38
Patents

162.14085 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.148126 155.6
[M+Na]+ 185.130068 164.7
[M-H]- 161.133574 156.9
[M+NH4]+ 180.174673 169.7
[M+K]+ 201.104008 162.0
[M+H-H2O]+ 145.138110 143.1
[M+HCOO]- 207.139051 162.8
[M+CH3COO]- 221.154701 208.1
[M+Na-2H]- 183.115516 157.2
[M]+ 162.14030142 148.0
[M]- 162.14139858 148.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe