CID 2735794

5-(4-chlorophenyl)isoxazole

Structural Information

Molecular Formula
C9H6ClNO
SMILES
C1=CC(=CC=C1C2=CC=NO2)Cl
InChI
InChI=1S/C9H6ClNO/c10-8-3-1-7(2-4-8)9-5-6-11-12-9/h1-6H
InChIKey
DLWSAUPFARYKDH-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

67
Patents

179.0138 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.021076 132.9
[M+Na]+ 202.003018 143.5
[M-H]- 178.006524 139.3
[M+NH4]+ 197.047623 152.9
[M+K]+ 217.976958 140.5
[M+H-H2O]+ 162.011060 126.7
[M+HCOO]- 224.012001 153.0
[M+CH3COO]- 238.027651 147.8
[M+Na-2H]- 199.988466 140.6
[M]+ 179.01325142 135.9
[M]- 179.01434858 135.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe