CID 12732

1-hexyne

Structural Information

Molecular Formula
C6H10
SMILES
CCCCC#C
InChI
InChI=1S/C6H10/c1-3-5-6-4-2/h1H,4-6H2,2H3
InChIKey
CGHIBGNXEGJPQZ-UHFFFAOYSA-N
Compound name
hex-1-yne
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

36
References

57729
Patents

82.07825 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 83.085526 113.5
[M+Na]+ 105.06747 123.4
[M-H]- 81.070974 113.6
[M+NH4]+ 100.11207 135.3
[M+K]+ 121.04141 122.0
[M+H-H2O]+ 65.075510 103.8
[M+HCOO]- 127.07645 132.0
[M+CH3COO]- 141.09210 175.6
[M+Na-2H]- 103.05292 120.5
[M]+ 82.077701 109.2
[M]- 82.078799 109.2
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