CID 759401

5-nitro-2-phenyl-1,3-benzoxazole

Structural Information

Molecular Formula
C13H8N2O3
SMILES
C1=CC=C(C=C1)C2=NC3=C(O2)C=CC(=C3)[N+](=O)[O-]
InChI
InChI=1S/C13H8N2O3/c16-15(17)10-6-7-12-11(8-10)14-13(18-12)9-4-2-1-3-5-9/h1-8H
InChIKey
PBRISAFILDFQFS-UHFFFAOYSA-N
Compound name
5-nitro-2-phenyl-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

51
Patents

240.0535 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.060776 148.4
[M+Na]+ 263.042718 157.7
[M-H]- 239.046224 156.4
[M+NH4]+ 258.087323 165.1
[M+K]+ 279.016658 151.1
[M+H-H2O]+ 223.050760 145.2
[M+HCOO]- 285.051701 174.0
[M+CH3COO]- 299.067351 185.0
[M+Na-2H]- 261.028166 159.0
[M]+ 240.05295142 150.0
[M]- 240.05404858 150.0
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