CID 738010

3-phenyl-2,1-benzoxazole-5-carbaldehyde

Structural Information

Molecular Formula
C14H9NO2
SMILES
C1=CC=C(C=C1)C2=C3C=C(C=CC3=NO2)C=O
InChI
InChI=1S/C14H9NO2/c16-9-10-6-7-13-12(8-10)14(17-15-13)11-4-2-1-3-5-11/h1-9H
InChIKey
HBKIUYNVKNTXMD-UHFFFAOYSA-N
Compound name
3-phenyl-2,1-benzoxazole-5-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

15
Patents

223.06332 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.07060 145.2
[M+Na]+ 246.05254 156.6
[M-H]- 222.05604 153.3
[M+NH4]+ 241.09714 163.8
[M+K]+ 262.02648 153.3
[M+H-H2O]+ 206.06058 137.9
[M+HCOO]- 268.06152 170.1
[M+CH3COO]- 282.07717 159.9
[M+Na-2H]- 244.03799 153.9
[M]+ 223.06277 149.4
[M]- 223.06387 149.4
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