CID 5917775

2-[2-(1,3-benzodioxol-5-yl)vinyl]-1,3-benzoxazole

Structural Information

Molecular Formula
C16H11NO3
SMILES
C1OC2=C(O1)C=C(C=C2)/C=C/C3=NC4=CC=CC=C4O3
InChI
InChI=1S/C16H11NO3/c1-2-4-13-12(3-1)17-16(20-13)8-6-11-5-7-14-15(9-11)19-10-18-14/h1-9H,10H2/b8-6+
InChIKey
DPSXZXQPFAYPNZ-SOFGYWHQSA-N
Compound name
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.07388 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.08116 155.6
[M+Na]+ 288.06310 166.6
[M-H]- 264.06660 165.6
[M+NH4]+ 283.10770 172.5
[M+K]+ 304.03704 165.2
[M+H-H2O]+ 248.07114 149.9
[M+HCOO]- 310.07208 177.1
[M+CH3COO]- 324.08773 169.7
[M+Na-2H]- 286.04855 162.6
[M]+ 265.07333 161.2
[M]- 265.07443 161.2
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.