CID 1268099

180186-94-1

Structural Information

Molecular Formula
C21H18N2O2
SMILES
C1[C@H]2[C@@H](C3=CC=CC=C31)N=C(O2)CC4=N[C@H]5[C@@H](O4)CC6=CC=CC=C56
InChI
InChI=1S/C21H18N2O2/c1-3-7-14-12(5-1)9-16-20(14)22-18(24-16)11-19-23-21-15-8-4-2-6-13(15)10-17(21)25-19/h1-8,16-17,20-21H,9-11H2/t16-,17-,20+,21+/m0/s1
InChIKey
BDHSVQLSNIGJNC-ZCLUNYJNSA-N
Compound name
(3aS,8bR)-2-[[(3aS,8bR)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]methyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

330.13684 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.14412 173.2
[M+Na]+ 353.12606 186.7
[M+NH4]+ 348.17066 183.5
[M+K]+ 369.10000 186.9
[M-H]- 329.12956 180.2
[M+Na-2H]- 351.11151 175.7
[M]+ 330.13629 177.3
[M]- 330.13739 177.3
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