CID 16217817

5-(4-methylphenyl)isoxazole-3-carboxaldehyde

Structural Information

Molecular Formula
C11H9NO2
SMILES
CC1=CC=C(C=C1)C2=CC(=NO2)C=O
InChI
InChI=1S/C11H9NO2/c1-8-2-4-9(5-3-8)11-6-10(7-13)12-14-11/h2-7H,1H3
InChIKey
MYACDOUALUEBHR-UHFFFAOYSA-N
Compound name
5-(4-methylphenyl)-1,2-oxazole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

22
Patents

187.06332 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.07060 136.6
[M+Na]+ 210.05254 146.8
[M-H]- 186.05604 143.5
[M+NH4]+ 205.09714 155.7
[M+K]+ 226.02648 145.1
[M+H-H2O]+ 170.06058 129.9
[M+HCOO]- 232.06152 161.3
[M+CH3COO]- 246.07717 181.0
[M+Na-2H]- 208.03799 143.2
[M]+ 187.06277 139.5
[M]- 187.06387 139.5
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