CID 13351033

29068-23-3

Structural Information

Molecular Formula
C6H9NO2
SMILES
CC(C)C1=NOC(=O)C1
InChI
InChI=1S/C6H9NO2/c1-4(2)5-3-6(8)9-7-5/h4H,3H2,1-2H3
InChIKey
HFEOSWXTUREPBP-UHFFFAOYSA-N
Compound name
3-propan-2-yl-4H-1,2-oxazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

127.06333 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.070606 123.1
[M+Na]+ 150.052548 131.7
[M-H]- 126.056054 126.3
[M+NH4]+ 145.097153 144.6
[M+K]+ 166.026488 132.8
[M+H-H2O]+ 110.060590 117.8
[M+HCOO]- 172.061531 145.4
[M+CH3COO]- 186.077181 170.4
[M+Na-2H]- 148.037996 128.7
[M]+ 127.06278142 124.3
[M]- 127.06387858 124.3
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