CID 18720

3315-20-6

Structural Information

Molecular Formula
C14H9NO3
SMILES
C1OC2=C(O1)C=C(C=C2)C3=NC4=CC=CC=C4O3
InChI
InChI=1S/C14H9NO3/c1-2-4-11-10(3-1)15-14(18-11)9-5-6-12-13(7-9)17-8-16-12/h1-7H,8H2
InChIKey
QFNIMVUSMZPOPX-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-yl)-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

68
Patents

239.05824 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.065516 146.3
[M+Na]+ 262.047458 157.8
[M-H]- 238.050964 156.6
[M+NH4]+ 257.092063 164.3
[M+K]+ 278.021398 157.5
[M+H-H2O]+ 222.055500 140.9
[M+HCOO]- 284.056441 168.3
[M+CH3COO]- 298.072091 161.3
[M+Na-2H]- 260.032906 154.6
[M]+ 239.05769142 152.0
[M]- 239.05878858 152.0
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

patents stripe