CID 132398568

Ethyl 5-(isocyanomethyl)-1,3-oxazole-4-carboxylate

Structural Information

Molecular Formula
C8H8N2O3
SMILES
CCOC(=O)C1=C(OC=N1)C[N+]#[C-]
InChI
InChI=1S/C8H8N2O3/c1-3-12-8(11)7-6(4-9-2)13-5-10-7/h5H,3-4H2,1H3
InChIKey
UNUGAZVWALMTOB-UHFFFAOYSA-N
Compound name
ethyl 5-(isocyanomethyl)-1,3-oxazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.0535 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.060776 139.1
[M+Na]+ 203.042718 148.8
[M-H]- 179.046224 140.2
[M+NH4]+ 198.087323 155.3
[M+K]+ 219.016658 143.5
[M+H-H2O]+ 163.050760 130.3
[M+HCOO]- 225.051701 157.7
[M+CH3COO]- 239.067351 182.3
[M+Na-2H]- 201.028166 145.3
[M]+ 180.05295142 134.3
[M]- 180.05404858 134.3
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.