CID 45117992

855747-31-8

Structural Information

Molecular Formula
C7H9NO3
SMILES
CC(C)(C1=CC(=NO1)C=O)O
InChI
InChI=1S/C7H9NO3/c1-7(2,10)6-3-5(4-9)8-11-6/h3-4,10H,1-2H3
InChIKey
KCGJCKHWZCWDHD-UHFFFAOYSA-N
Compound name
5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

155.05824 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.06552 129.2
[M+Na]+ 178.04746 138.6
[M-H]- 154.05096 131.5
[M+NH4]+ 173.09206 149.0
[M+K]+ 194.02140 138.6
[M+H-H2O]+ 138.05550 124.3
[M+HCOO]- 200.05644 150.8
[M+CH3COO]- 214.07209 171.9
[M+Na-2H]- 176.03291 136.8
[M]+ 155.05769 131.9
[M]- 155.05879 131.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe