CID 111052

2-[4-[2-[4-(2-benzoxazolyl)phenyl]ethenyl]phenyl]-5-methylbenzoxazole

Structural Information

Molecular Formula
C29H20N2O2
SMILES
CC1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)C=CC4=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
InChIKey
SOTPOQQKAUOHRO-UHFFFAOYSA-N
Compound name
2-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-5-methyl-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

300
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

literature stripe

Patent stripe

patents stripe