CID 143255

Pent-2-ynal

Structural Information

Molecular Formula
C5H6O
SMILES
CCC#CC=O
InChI
InChI=1S/C5H6O/c1-2-3-4-5-6/h5H,2H2,1H3
InChIKey
VLTOSDJJTWPWLS-UHFFFAOYSA-N
Compound name
pent-2-ynal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2958
Patents

82.04186 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 83.049136 112.3
[M+Na]+ 105.03108 122.9
[M-H]- 81.034584 112.6
[M+NH4]+ 100.07568 134.2
[M+K]+ 121.00502 121.7
[M+H-H2O]+ 65.039120 102.7
[M+HCOO]- 127.04006 131.5
[M+CH3COO]- 141.05571 172.4
[M+Na-2H]- 103.01653 119.7
[M]+ 82.041311 108.1
[M]- 82.042409 108.1
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