CID 136716

3-hexyne, 2,5-dimethyl-

Structural Information

Molecular Formula
C8H14
SMILES
CC(C)C#CC(C)C
InChI
InChI=1S/C8H14/c1-7(2)5-6-8(3)4/h7-8H,1-4H3
InChIKey
OVJGYUVBHOVELE-UHFFFAOYSA-N
Compound name
2,5-dimethylhex-3-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

959
Patents

110.10955 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.11683 124.4
[M+Na]+ 133.09877 133.2
[M-H]- 109.10227 124.4
[M+NH4]+ 128.14337 145.2
[M+K]+ 149.07271 132.0
[M+H-H2O]+ 93.106810 114.4
[M+HCOO]- 155.10775 140.5
[M+CH3COO]- 169.12340 181.3
[M+Na-2H]- 131.08422 127.9
[M]+ 110.10900 119.3
[M]- 110.11010 119.3
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