CID 13351032

10004-47-4

Structural Information

Molecular Formula
C6H9NO2
SMILES
CC(C)C1=CC(=O)NO1
InChI
InChI=1S/C6H9NO2/c1-4(2)5-3-6(8)7-9-5/h3-4H,1-2H3,(H,7,8)
InChIKey
WKKVFNUVMXLZDZ-UHFFFAOYSA-N
Compound name
5-propan-2-yl-1,2-oxazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

489
Patents

127.06333 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.07061 122.6
[M+Na]+ 150.05255 131.8
[M-H]- 126.05605 124.7
[M+NH4]+ 145.09715 143.5
[M+K]+ 166.02649 131.6
[M+H-H2O]+ 110.06059 117.4
[M+HCOO]- 172.06153 144.8
[M+CH3COO]- 186.07718 167.4
[M+Na-2H]- 148.03800 128.5
[M]+ 127.06278 123.2
[M]- 127.06388 123.2
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