CID 4054588

3-buten-2-one, 4-amino-, (e)-

Structural Information

Molecular Formula
C4H7NO
SMILES
CC(=O)C=CN
InChI
InChI=1S/C4H7NO/c1-4(6)2-3-5/h2-3H,5H2,1H3
InChIKey
NGUGWHFIVAQVMN-UHFFFAOYSA-N
Compound name
4-aminobut-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1531
Patents

85.052765 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 86.060041 114.9
[M+Na]+ 108.041983 122.6
[M-H]- 84.045489 115.2
[M+NH4]+ 103.086588 138.3
[M+K]+ 124.015923 122.2
[M+H-H2O]+ 68.050025 110.7
[M+HCOO]- 130.050966 139.4
[M+CH3COO]- 144.066616 165.4
[M+Na-2H]- 106.027431 121.0
[M]+ 85.05221642 112.9
[M]- 85.05331358 112.9
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