CID 57673939

6,6-dimethylhept-1-yne

Structural Information

Molecular Formula
C9H16
SMILES
CC(C)(C)CCCC#C
InChI
InChI=1S/C9H16/c1-5-6-7-8-9(2,3)4/h1H,6-8H2,2-4H3
InChIKey
VUJSMWCUMLMEKU-UHFFFAOYSA-N
Compound name
6,6-dimethylhept-1-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

124.1252 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.132476 129.1
[M+Na]+ 147.114418 138.2
[M-H]- 123.117924 129.1
[M+NH4]+ 142.159023 149.6
[M+K]+ 163.088358 136.6
[M+H-H2O]+ 107.122460 119.4
[M+HCOO]- 169.123401 145.3
[M+CH3COO]- 183.139051 183.4
[M+Na-2H]- 145.099866 134.8
[M]+ 124.12465142 125.2
[M]- 124.12574858 125.2
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