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

3712
Patents

108.0939 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 109.10118 123.7
[M+Na]+ 131.08312 132.7
[M-H]- 107.08662 123.7
[M+NH4]+ 126.12772 144.5
[M+K]+ 147.05706 131.0
[M+H-H2O]+ 91.091160 113.8
[M+HCOO]- 153.09210 139.9
[M+CH3COO]- 167.10775 181.0
[M+Na-2H]- 129.06857 127.2
[M]+ 108.09335 118.0
[M]- 108.09445 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