CID 518966

1-hexen-5-yne

Structural Information

Molecular Formula
C6H8
SMILES
C=CCCC#C
InChI
InChI=1S/C6H8/c1-3-5-6-4-2/h1,4H,2,5-6H2
InChIKey
GHGNRQPVGKFJIR-UHFFFAOYSA-N
Compound name
hex-1-en-5-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

635
Patents

80.0626 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 81.069876 113.3
[M+Na]+ 103.05182 123.4
[M-H]- 79.055324 113.4
[M+NH4]+ 98.096423 135.0
[M+K]+ 119.02576 121.4
[M+H-H2O]+ 63.059860 103.6
[M+HCOO]- 125.06080 131.9
[M+CH3COO]- 139.07645 174.7
[M+Na-2H]- 101.03727 120.2
[M]+ 80.062051 108.3
[M]- 80.063149 108.3
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