CID 20284567

3-(1-chloroethyl)isoxazole

Structural Information

Molecular Formula
C5H6ClNO
SMILES
CC(C1=NOC=C1)Cl
InChI
InChI=1S/C5H6ClNO/c1-4(6)5-2-3-8-7-5/h2-4H,1H3
InChIKey
XVANKSIEWYUKTG-UHFFFAOYSA-N
Compound name
3-(1-chloroethyl)-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

131.0138 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.021076 122.0
[M+Na]+ 154.003018 131.5
[M-H]- 130.006524 125.0
[M+NH4]+ 149.047623 143.9
[M+K]+ 169.976958 130.7
[M+H-H2O]+ 114.011060 117.0
[M+HCOO]- 176.012001 140.9
[M+CH3COO]- 190.027651 168.7
[M+Na-2H]- 151.988466 129.1
[M]+ 131.01325142 124.8
[M]- 131.01434858 124.8
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