CID 2763203

3-bromo-5-(chloromethyl)isoxazole

Structural Information

Molecular Formula
C4H3BrClNO
SMILES
C1=C(ON=C1Br)CCl
InChI
InChI=1S/C4H3BrClNO/c5-4-1-3(2-6)8-7-4/h1H,2H2
InChIKey
GQKKVODIBXQDQL-UHFFFAOYSA-N
Compound name
3-bromo-5-(chloromethyl)-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

209
Patents

194.90865 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.91593 127.9
[M+Na]+ 217.89787 142.5
[M-H]- 193.90137 134.0
[M+NH4]+ 212.94247 151.2
[M+K]+ 233.87181 132.3
[M+H-H2O]+ 177.90591 129.0
[M+HCOO]- 239.90685 145.8
[M+CH3COO]- 253.92250 177.0
[M+Na-2H]- 215.88332 137.1
[M]+ 194.90810 149.6
[M]- 194.90920 149.6
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