CID 5761588

Benzoxazole, 2-[4-[2-[4-(2-benzoxazolyl)phenyl]ethenyl]phenyl]-5-methyl-

Structural Information

Molecular Formula
C29H20N2O2
SMILES
CC1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)/C=C/C4=CC=C(C=C4)C5=NC6=CC=CC=C6O5
InChI
InChI=1S/C29H20N2O2/c1-19-6-17-27-25(18-19)31-29(33-27)23-15-11-21(12-16-23)8-7-20-9-13-22(14-10-20)28-30-24-4-2-3-5-26(24)32-28/h2-18H,1H3/b8-7+
InChIKey
SOTPOQQKAUOHRO-BQYQJAHWSA-N
Compound name
2-[4-[(E)-2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-5-methyl-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

330
Patents

428.15247 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.15975 206.0
[M+Na]+ 451.14169 217.8
[M-H]- 427.14519 220.7
[M+NH4]+ 446.18629 215.5
[M+K]+ 467.11563 211.1
[M+H-H2O]+ 411.14973 195.5
[M+HCOO]- 473.15067 226.8
[M+CH3COO]- 487.16632 216.9
[M+Na-2H]- 449.12714 207.7
[M]+ 428.15192 212.2
[M]- 428.15302 212.2
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.