CID 12222

2-propynal

Structural Information

Molecular Formula
C3H2O
SMILES
C#CC=O
InChI
InChI=1S/C3H2O/c1-2-3-4/h1,3H
InChIKey
IJNJLGFTSIAHEA-UHFFFAOYSA-N
Compound name
prop-2-ynal
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

35
References

2492
Patents

54.010563 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 55.017839 106.1
[M+Na]+ 76.999781 117.8
[M+NH4]+ 72.044386 111.5
[M+K]+ 92.973721 109.5
[M-H]- 53.003287 98.4
[M+Na-2H]- 74.985229 109.0
[M]+ 54.010014 104.7
[M]- 54.011112 104.7
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