CID 15959153

Chembl306469

Structural Information

Molecular Formula
C18H17ClN2O
SMILES
C1CN=C2C3=CC=CC=C3C(N2C1)(CC4=CC=C(C=C4)Cl)O
InChI
InChI=1S/C18H17ClN2O/c19-14-8-6-13(7-9-14)12-18(22)16-5-2-1-4-15(16)17-20-10-3-11-21(17)18/h1-2,4-9,22H,3,10-12H2
InChIKey
VOVCCUAFERGMBD-UHFFFAOYSA-N
Compound name
6-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-pyrimido[1,2-b]isoindol-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

312.10294 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.11022 172.8
[M+Na]+ 335.09216 182.5
[M-H]- 311.09566 177.1
[M+NH4]+ 330.13676 190.6
[M+K]+ 351.06610 174.6
[M+H-H2O]+ 295.10020 163.9
[M+HCOO]- 357.10114 184.7
[M+CH3COO]- 371.11679 183.3
[M+Na-2H]- 333.07761 177.3
[M]+ 312.10239 172.8
[M]- 312.10349 172.8
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

No patent data available for this compound.