CID 57815525

959617-20-0

Structural Information

Molecular Formula
C8H5NO2S
SMILES
C1=CSC=C1C2=CC(=NO2)C=O
InChI
InChI=1S/C8H5NO2S/c10-4-7-3-8(11-9-7)6-1-2-12-5-6/h1-5H
InChIKey
VCNFSQUQPDBGMI-UHFFFAOYSA-N
Compound name
5-thiophen-3-yl-1,2-oxazole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

179.0041 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.011376 132.7
[M+Na]+ 201.993318 145.1
[M-H]- 177.996824 140.8
[M+NH4]+ 197.037923 154.8
[M+K]+ 217.967258 143.9
[M+H-H2O]+ 162.001360 127.6
[M+HCOO]- 224.002301 155.8
[M+CH3COO]- 238.017951 148.8
[M+Na-2H]- 199.978766 136.4
[M]+ 179.00355142 138.9
[M]- 179.00464858 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