CID 2776546

5-thiophen-2-yl-isoxazole-3-carbaldehyde

Structural Information

Molecular Formula
C8H5NO2S
SMILES
C1=CSC(=C1)C2=CC(=NO2)C=O
InChI
InChI=1S/C8H5NO2S/c10-5-6-4-7(11-9-6)8-2-1-3-12-8/h1-5H
InChIKey
ICENILRKNUKRPB-UHFFFAOYSA-N
Compound name
5-thiophen-2-yl-1,2-oxazole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
Patents

179.0041 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.01138 132.7
[M+Na]+ 201.99332 145.1
[M-H]- 177.99682 140.8
[M+NH4]+ 197.03792 154.8
[M+K]+ 217.96726 143.9
[M+H-H2O]+ 162.00136 127.6
[M+HCOO]- 224.00230 155.8
[M+CH3COO]- 238.01795 148.8
[M+Na-2H]- 199.97877 136.4
[M]+ 179.00355 138.9
[M]- 179.00465 138.9
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