CID 83642

2-propanone, 1-(4,5-dihydro-2-oxazolyl)-

Structural Information

Molecular Formula
C6H9NO2
SMILES
CC(=O)CC1=NCCO1
InChI
InChI=1S/C6H9NO2/c1-5(8)4-6-7-2-3-9-6/h2-4H2,1H3
InChIKey
MZKKDCLSTQPJPX-UHFFFAOYSA-N
Compound name
1-(4,5-dihydro-1,3-oxazol-2-yl)propan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

18
Patents

127.06333 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.070606 123.9
[M+Na]+ 150.052548 131.4
[M-H]- 126.056054 126.6
[M+NH4]+ 145.097153 144.9
[M+K]+ 166.026488 132.5
[M+H-H2O]+ 110.060590 118.1
[M+HCOO]- 172.061531 146.1
[M+CH3COO]- 186.077181 169.3
[M+Na-2H]- 148.037996 130.0
[M]+ 127.06278142 124.6
[M]- 127.06387858 124.6
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