CID 73744

1533-45-5

Structural Information

Molecular Formula
C28H18N2O2
SMILES
C1=CC=C2C(=C1)N=C(O2)C3=CC=C(C=C3)C=CC4=CC=C(C=C4)C5=NC6=CC=CC=C6O5
InChI
InChI=1S/C28H18N2O2/c1-3-7-25-23(5-1)29-27(31-25)21-15-11-19(12-16-21)9-10-20-13-17-22(18-14-20)28-30-24-6-2-4-8-26(24)32-28/h1-18H
InChIKey
ORACIQIJMCYPHQ-UHFFFAOYSA-N
Compound name
2-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

4
References

2582
Patents

414.13684 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.14412 200.0
[M+Na]+ 437.12606 211.5
[M-H]- 413.12956 214.5
[M+NH4]+ 432.17066 209.8
[M+K]+ 453.10000 205.0
[M+H-H2O]+ 397.13410 189.7
[M+HCOO]- 459.13504 221.3
[M+CH3COO]- 473.15069 211.1
[M+Na-2H]- 435.11151 203.1
[M]+ 414.13629 205.6
[M]- 414.13739 205.6
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