CID 14366562

3-isobutylisoxazole-5-carbaldehyde

Structural Information

Molecular Formula
C8H11NO2
SMILES
CC(C)CC1=NOC(=C1)C=O
InChI
InChI=1S/C8H11NO2/c1-6(2)3-7-4-8(5-10)11-9-7/h4-6H,3H2,1-2H3
InChIKey
YHRHPINZMZZSEF-UHFFFAOYSA-N
Compound name
3-(2-methylpropyl)-1,2-oxazole-5-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

153.07898 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.08626 130.7
[M+Na]+ 176.06820 139.5
[M-H]- 152.07170 133.9
[M+NH4]+ 171.11280 151.2
[M+K]+ 192.04214 139.8
[M+H-H2O]+ 136.07624 124.9
[M+HCOO]- 198.07718 153.8
[M+CH3COO]- 212.09283 176.1
[M+Na-2H]- 174.05365 136.1
[M]+ 153.07843 134.0
[M]- 153.07953 134.0
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

No patent data available for this compound.