CID 136709

926-55-6

Structural Information

Molecular Formula
C6H8
SMILES
CC#CC(=C)C
InChI
InChI=1S/C6H8/c1-4-5-6(2)3/h2H2,1,3H3
InChIKey
KGIABMDFILVKGN-UHFFFAOYSA-N
Compound name
2-methylpent-1-en-3-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

143
Patents

80.0626 Da
Monoisotopic Mass

2.5
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