CID 6366132

3,5-dimethylhex-3-en-1-yne

Structural Information

Molecular Formula
C8H12
SMILES
CC(C)/C=C(\C)/C#C
InChI
InChI=1S/C8H12/c1-5-8(4)6-7(2)3/h1,6-7H,2-4H3/b8-6+
InChIKey
HMVBQEAJQVQOTI-SOFGYWHQSA-N
Compound name
(E)-3,5-dimethylhex-3-en-1-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3263
Patents

108.0939 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 109.101176 123.7
[M+Na]+ 131.083118 132.7
[M-H]- 107.086624 123.7
[M+NH4]+ 126.127723 144.5
[M+K]+ 147.057058 131.0
[M+H-H2O]+ 91.091160 113.8
[M+HCOO]- 153.092101 139.9
[M+CH3COO]- 167.107751 181.0
[M+Na-2H]- 129.068566 127.2
[M]+ 108.09335142 118.0
[M]- 108.09444858 118.0
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