CID 6482344

5-nitro-2-[(4-nitrophenyl)methyl]-1,3-benzoxazole

Structural Information

Molecular Formula
C14H9N3O5
SMILES
C1=CC(=CC=C1CC2=NC3=C(O2)C=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H9N3O5/c18-16(19)10-3-1-9(2-4-10)7-14-15-12-8-11(17(20)21)5-6-13(12)22-14/h1-6,8H,7H2
InChIKey
FPJHWNBKMLJUQP-UHFFFAOYSA-N
Compound name
5-nitro-2-[(4-nitrophenyl)methyl]-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

299.05423 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.06151 165.6
[M+Na]+ 322.04345 172.4
[M-H]- 298.04695 173.3
[M+NH4]+ 317.08805 178.2
[M+K]+ 338.01739 161.9
[M+H-H2O]+ 282.05149 165.9
[M+HCOO]- 344.05243 190.5
[M+CH3COO]- 358.06808 191.9
[M+Na-2H]- 320.02890 176.4
[M]+ 299.05368 165.9
[M]- 299.05478 165.9
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

No patent data available for this compound.