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

3839
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 103.6
[M+Na]+ 76.999781 114.8
[M-H]- 53.003287 104.2
[M+NH4]+ 72.044386 126.3
[M+K]+ 92.973721 114.1
[M+H-H2O]+ 37.007823 94.3
[M+HCOO]- 99.008764 123.3
[M+CH3COO]- 113.02441 168.2
[M+Na-2H]- 74.985229 112.0
[M]+ 54.010014 98.9
[M]- 54.011112 98.9
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