CID 5460495

3-acetamidopropanal

Structural Information

Molecular Formula
C5H9NO2
SMILES
CC(=O)NCCC=O
InChI
InChI=1S/C5H9NO2/c1-5(8)6-3-2-4-7/h4H,2-3H2,1H3,(H,6,8)
InChIKey
ARJPPNFIEQKVBB-UHFFFAOYSA-N
Compound name
N-(3-oxopropyl)acetamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

13
References

273
Patents

115.06333 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 116.070606 121.9
[M+Na]+ 138.052548 129.1
[M-H]- 114.056054 122.5
[M+NH4]+ 133.097153 144.3
[M+K]+ 154.026488 129.3
[M+H-H2O]+ 98.060590 117.3
[M+HCOO]- 160.061531 147.0
[M+CH3COO]- 174.077181 171.2
[M+Na-2H]- 136.037996 128.5
[M]+ 115.06278142 122.8
[M]- 115.06387858 122.8
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