CID 74087

1574-34-1

Structural Information

Molecular Formula
C6H8
SMILES
CCC(=C)C#C
InChI
InChI=1S/C6H8/c1-4-6(3)5-2/h1H,3,5H2,2H3
InChIKey
LAKYCCVWZNCNIO-UHFFFAOYSA-N
Compound name
3-methylidenepent-1-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

583
Patents

80.0626 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 81.069876 114.4
[M+Na]+ 103.05182 124.3
[M-H]- 79.055324 114.6
[M+NH4]+ 98.096423 136.1
[M+K]+ 119.02576 122.7
[M+H-H2O]+ 63.059860 104.7
[M+HCOO]- 125.06080 132.1
[M+CH3COO]- 139.07645 175.4
[M+Na-2H]- 101.03727 120.1
[M]+ 80.062051 108.7
[M]- 80.063149 108.7
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