CID 401589

Nsc715285

Structural Information

Molecular Formula
C14H9ClN2O4
SMILES
C1=CC=C(C=C1)OCC2=NC3=CC(=C(C=C3O2)[N+](=O)[O-])Cl
InChI
InChI=1S/C14H9ClN2O4/c15-10-6-11-13(7-12(10)17(18)19)21-14(16-11)8-20-9-4-2-1-3-5-9/h1-7H,8H2
InChIKey
CUDOZWOWVPDPCV-UHFFFAOYSA-N
Compound name
5-chloro-6-nitro-2-(phenoxymethyl)-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

304.0251 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.03238 165.2
[M+Na]+ 327.01432 175.0
[M-H]- 303.01782 172.8
[M+NH4]+ 322.05892 180.1
[M+K]+ 342.98826 167.4
[M+H-H2O]+ 287.02236 162.2
[M+HCOO]- 349.02330 185.7
[M+CH3COO]- 363.03895 195.0
[M+Na-2H]- 324.99977 173.8
[M]+ 304.02455 171.0
[M]- 304.02565 171.0
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

No patent data available for this compound.