CID 3460833

5176-14-7

Structural Information

Molecular Formula
C13H9NO
SMILES
C1=CC=C(C=C1)C2=C3C=CC=CC3=NO2
InChI
InChI=1S/C13H9NO/c1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)14-15-13/h1-9H
InChIKey
HTNPXVDBSMVQMI-UHFFFAOYSA-N
Compound name
3-phenyl-2,1-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

74
Patents

195.06842 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.07570 137.8
[M+Na]+ 218.05764 148.6
[M-H]- 194.06114 145.6
[M+NH4]+ 213.10224 157.5
[M+K]+ 234.03158 145.5
[M+H-H2O]+ 178.06568 130.7
[M+HCOO]- 240.06662 162.7
[M+CH3COO]- 254.08227 152.8
[M+Na-2H]- 216.04309 147.8
[M]+ 195.06787 140.5
[M]- 195.06897 140.5
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