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]+ 125.13248 129.1
[M+Na]+ 147.11442 138.2
[M-H]- 123.11792 129.1
[M+NH4]+ 142.15902 149.6
[M+K]+ 163.08836 136.6
[M+H-H2O]+ 107.12246 119.4
[M+HCOO]- 169.12340 145.3
[M+CH3COO]- 183.13905 183.4
[M+Na-2H]- 145.09987 134.8
[M]+ 124.12465 125.2
[M]- 124.12575 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