CID 11309739

4-(oxan-2-yloxy)but-2-ynal

Structural Information

Molecular Formula
C9H12O3
SMILES
C1CCOC(C1)OCC#CC=O
InChI
InChI=1S/C9H12O3/c10-6-2-4-8-12-9-5-1-3-7-11-9/h6,9H,1,3,5,7-8H2
InChIKey
QORMLGRJGANSMB-UHFFFAOYSA-N
Compound name
4-(oxan-2-yloxy)but-2-ynal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

168.07864 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.08592 137.9
[M+Na]+ 191.06786 148.2
[M+NH4]+ 186.11246 142.2
[M+K]+ 207.04180 139.6
[M-H]- 167.07136 132.1
[M+Na-2H]- 189.05331 139.2
[M]+ 168.07809 136.7
[M]- 168.07919 136.7
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