CID 89816484

Ethyl 3-(chloromethyl)isoxazole-5-carboxylate

Structural Information

Molecular Formula
C7H8ClNO3
SMILES
CCOC(=O)C1=CC(=NO1)CCl
InChI
InChI=1S/C7H8ClNO3/c1-2-11-7(10)6-3-5(4-8)9-12-6/h3H,2,4H2,1H3
InChIKey
HGMAUHFCWCICEY-UHFFFAOYSA-N
Compound name
ethyl 3-(chloromethyl)-1,2-oxazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

189.01927 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.02655 135.5
[M+Na]+ 212.00849 145.4
[M-H]- 188.01199 138.7
[M+NH4]+ 207.05309 155.4
[M+K]+ 227.98243 144.4
[M+H-H2O]+ 172.01653 130.3
[M+HCOO]- 234.01747 154.5
[M+CH3COO]- 248.03312 178.3
[M+Na-2H]- 209.99394 141.0
[M]+ 189.01872 141.6
[M]- 189.01982 141.6
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