CID 483838

2-(4-chlorophenyl)-5-nitrobenzoxazole

Structural Information

Molecular Formula
C13H7ClN2O3
SMILES
C1=CC(=CC=C1C2=NC3=C(O2)C=CC(=C3)[N+](=O)[O-])Cl
InChI
InChI=1S/C13H7ClN2O3/c14-9-3-1-8(2-4-9)13-15-11-7-10(16(17)18)5-6-12(11)19-13/h1-7H
InChIKey
ZSRRXNGHCTVYTG-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-5-nitro-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

274.01453 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.02181 157.5
[M+Na]+ 297.00375 168.0
[M-H]- 273.00725 165.3
[M+NH4]+ 292.04835 173.7
[M+K]+ 312.97769 160.0
[M+H-H2O]+ 257.01179 154.9
[M+HCOO]- 319.01273 178.2
[M+CH3COO]- 333.02838 189.9
[M+Na-2H]- 294.98920 166.5
[M]+ 274.01398 161.7
[M]- 274.01508 161.7
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