CID 548907

3-octyne, 5-methyl-

Structural Information

Molecular Formula
C9H16
SMILES
CCCC(C)C#CCC
InChI
InChI=1S/C9H16/c1-4-6-8-9(3)7-5-2/h9H,4-5,7H2,1-3H3
InChIKey
KZPFAERNQBTVSG-UHFFFAOYSA-N
Compound name
5-methyloct-3-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

124.1252 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.132476 127.5
[M+Na]+ 147.114418 136.1
[M-H]- 123.117924 127.2
[M+NH4]+ 142.159023 147.9
[M+K]+ 163.088358 134.4
[M+H-H2O]+ 107.122460 117.3
[M+HCOO]- 169.123401 144.2
[M+CH3COO]- 183.139051 183.2
[M+Na-2H]- 145.099866 131.7
[M]+ 124.12465142 123.3
[M]- 124.12574858 123.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe