CID 5367404

3-methyl-3-penten-1-yne

Structural Information

Molecular Formula
C6H8
SMILES
C/C=C(\C)/C#C
InChI
InChI=1S/C6H8/c1-4-6(3)5-2/h1,5H,2-3H3/b6-5+
InChIKey
GRGVQLWQXHFRHO-AATRIKPKSA-N
Compound name
(E)-3-methylpent-3-en-1-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5028
Patents

80.0626 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 81.069876 114.7
[M+Na]+ 103.05182 124.6
[M-H]- 79.055324 114.9
[M+NH4]+ 98.096423 136.5
[M+K]+ 119.02576 123.0
[M+H-H2O]+ 63.059860 105.1
[M+HCOO]- 125.06080 132.4
[M+CH3COO]- 139.07645 174.8
[M+Na-2H]- 101.03727 120.4
[M]+ 80.062051 109.0
[M]- 80.063149 109.0
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