CID 15959151

Chembl66816

Structural Information

Molecular Formula
C18H18N2O
SMILES
C1CN=C2C3=CC=CC=C3C(N2C1)(CC4=CC=CC=C4)O
InChI
InChI=1S/C18H18N2O/c21-18(13-14-7-2-1-3-8-14)16-10-5-4-9-15(16)17-19-11-6-12-20(17)18/h1-5,7-10,21H,6,11-13H2
InChIKey
OURJCPQVBGAQEO-UHFFFAOYSA-N
Compound name
6-benzyl-3,4-dihydro-2H-pyrimido[1,2-b]isoindol-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1
Patents

278.1419 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.14918 165.9
[M+Na]+ 301.13112 173.9
[M-H]- 277.13462 170.1
[M+NH4]+ 296.17572 183.9
[M+K]+ 317.10506 167.4
[M+H-H2O]+ 261.13916 156.4
[M+HCOO]- 323.14010 182.4
[M+CH3COO]- 337.15575 176.5
[M+Na-2H]- 299.11657 171.6
[M]+ 278.14135 163.3
[M]- 278.14245 163.3
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