CID 120095

Hex-5-en-3-yn-1-ol

Structural Information

Molecular Formula
C6H8O
SMILES
C=CC#CCCO
InChI
InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2,7H,1,5-6H2
InChIKey
WNMUESKTGKNUAM-UHFFFAOYSA-N
Compound name
hex-5-en-3-yn-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

96.05752 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 97.064796 118.3
[M+Na]+ 119.046738 128.2
[M-H]- 95.050244 117.2
[M+NH4]+ 114.091343 139.0
[M+K]+ 135.020678 125.9
[M+H-H2O]+ 79.054780 108.7
[M+HCOO]- 141.055721 135.8
[M+CH3COO]- 155.071371 172.7
[M+Na-2H]- 117.032186 124.6
[M]+ 96.05697142 112.7
[M]- 96.05806858 112.7
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