CID 13568

3-hexyne

Structural Information

Molecular Formula
C6H10
SMILES
CCC#CCC
InChI
InChI=1S/C6H10/c1-3-5-6-4-2/h3-4H2,1-2H3
InChIKey
DQQNMIPXXNPGCV-UHFFFAOYSA-N
Compound name
hex-3-yne
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

28
References

14268
Patents

82.07825 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 83.085526 115.6
[M+Na]+ 105.06747 127.2
[M+NH4]+ 100.11207 121.3
[M+K]+ 121.04141 117.9
[M-H]- 81.070974 108.5
[M+Na-2H]- 103.05292 118.4
[M]+ 82.077701 114.4
[M]- 82.078799 114.4
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