CID 401572

Nsc715267

Structural Information

Molecular Formula
C14H9ClN2O3S
SMILES
C1=CC=C(C=C1)SCC2=NC3=CC(=C(C=C3O2)[N+](=O)[O-])Cl
InChI
InChI=1S/C14H9ClN2O3S/c15-10-6-11-13(7-12(10)17(18)19)20-14(16-11)8-21-9-4-2-1-3-5-9/h1-7H,8H2
InChIKey
SRECUILWWKYLJJ-UHFFFAOYSA-N
Compound name
5-chloro-6-nitro-2-(phenylsulfanylmethyl)-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

320.00223 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.00951 168.7
[M+Na]+ 342.99145 179.0
[M-H]- 318.99495 176.7
[M+NH4]+ 338.03605 183.9
[M+K]+ 358.96539 170.2
[M+H-H2O]+ 302.99949 166.7
[M+HCOO]- 365.00043 184.4
[M+CH3COO]- 379.01608 196.5
[M+Na-2H]- 340.97690 174.8
[M]+ 320.00168 174.9
[M]- 320.00278 174.9
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

No patent data available for this compound.