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

16
Patents

189.01927 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.026546 135.5
[M+Na]+ 212.008488 145.4
[M-H]- 188.011994 138.7
[M+NH4]+ 207.053093 155.4
[M+K]+ 227.982428 144.4
[M+H-H2O]+ 172.016530 130.3
[M+HCOO]- 234.017471 154.5
[M+CH3COO]- 248.033121 178.3
[M+Na-2H]- 209.993936 141.0
[M]+ 189.01872142 141.6
[M]- 189.01981858 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