CID 367133

Nsc636520

Structural Information

Molecular Formula
C13H9NO2
SMILES
C1=CC=C(C=C1)C2=[N+](C3=CC=CC=C3O2)[O-]
InChI
InChI=1S/C13H9NO2/c15-14-11-8-4-5-9-12(11)16-13(14)10-6-2-1-3-7-10/h1-9H
InChIKey
KMWQCJBXVNPTKP-UHFFFAOYSA-N
Compound name
3-oxido-2-phenyl-1,3-benzoxazol-3-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

211.06332 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.07060 142.4
[M+Na]+ 234.05254 152.6
[M-H]- 210.05604 149.1
[M+NH4]+ 229.09714 160.4
[M+K]+ 250.02648 144.8
[M+H-H2O]+ 194.06058 140.1
[M+HCOO]- 256.06152 166.3
[M+CH3COO]- 270.07717 175.9
[M+Na-2H]- 232.03799 153.1
[M]+ 211.06277 143.1
[M]- 211.06387 143.1
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.