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]+ 141.09100 126.0
[M+Na]+ 163.07294 135.3
[M-H]- 139.07644 125.7
[M+NH4]+ 158.11754 145.6
[M+K]+ 179.04688 133.8
[M+H-H2O]+ 123.08098 115.5
[M+HCOO]- 185.08192 144.5
[M+CH3COO]- 199.09757 183.5
[M+Na-2H]- 161.05839 132.0
[M]+ 140.08317 124.3
[M]- 140.08427 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.