CID 16728283

3-(3-chlorophenyl)isoxazole-5-carbaldehyde

Structural Information

Molecular Formula
C10H6ClNO2
SMILES
C1=CC(=CC(=C1)Cl)C2=NOC(=C2)C=O
InChI
InChI=1S/C10H6ClNO2/c11-8-3-1-2-7(4-8)10-5-9(6-13)14-12-10/h1-6H
InChIKey
TZCHLLPQCIJQJS-UHFFFAOYSA-N
Compound name
3-(3-chlorophenyl)-1,2-oxazole-5-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

207.00871 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.01599 139.6
[M+Na]+ 229.99793 150.9
[M-H]- 206.00143 146.3
[M+NH4]+ 225.04253 158.7
[M+K]+ 245.97187 147.6
[M+H-H2O]+ 190.00597 133.3
[M+HCOO]- 252.00691 159.8
[M+CH3COO]- 266.02256 181.8
[M+Na-2H]- 227.98338 146.0
[M]+ 207.00816 144.1
[M]- 207.00926 144.1
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