CID 9576751

3-oximino-2-pentanone

Structural Information

Molecular Formula
C5H9NO2
SMILES
CC/C(=N\O)/C(=O)C
InChI
InChI=1S/C5H9NO2/c1-3-5(6-8)4(2)7/h8H,3H2,1-2H3/b6-5+
InChIKey
KKJVJCIOIRIFFK-AATRIKPKSA-N
Compound name
(3E)-3-hydroxyiminopentan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

115.06333 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 116.07061 122.3
[M+Na]+ 138.05255 129.3
[M-H]- 114.05605 123.0
[M+NH4]+ 133.09715 144.7
[M+K]+ 154.02649 129.9
[M+H-H2O]+ 98.060590 117.7
[M+HCOO]- 160.06153 146.4
[M+CH3COO]- 174.07718 172.0
[M+Na-2H]- 136.03800 127.6
[M]+ 115.06278 122.5
[M]- 115.06388 122.5
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