CID 85829015

524067-85-4

Structural Information

Molecular Formula
C8H12O2
SMILES
C#CCOCCCCC=O
InChI
InChI=1S/C8H12O2/c1-2-7-10-8-5-3-4-6-9/h1,6H,3-5,7-8H2
InChIKey
SPFOYDFQGRZKRU-UHFFFAOYSA-N
Compound name
5-prop-2-ynoxypentanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

140.08372 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.090996 126.0
[M+Na]+ 163.072938 135.3
[M-H]- 139.076444 125.7
[M+NH4]+ 158.117543 145.6
[M+K]+ 179.046878 133.8
[M+H-H2O]+ 123.080980 115.5
[M+HCOO]- 185.081921 144.5
[M+CH3COO]- 199.097571 183.5
[M+Na-2H]- 161.058386 132.0
[M]+ 140.08317142 124.3
[M]- 140.08426858 124.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.