CID 15959156

Chembl382250

Structural Information

Molecular Formula
C18H16Cl2N2O
SMILES
C1CN=C2C3=CC=CC=C3C(N2C1)(CC4=C(C=C(C=C4)Cl)Cl)O
InChI
InChI=1S/C18H16Cl2N2O/c19-13-7-6-12(16(20)10-13)11-18(23)15-5-2-1-4-14(15)17-21-8-3-9-22(17)18/h1-2,4-7,10,23H,3,8-9,11H2
InChIKey
QJKYNRVTOMYEGT-UHFFFAOYSA-N
Compound name
6-[(2,4-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrimido[1,2-b]isoindol-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

346.06396 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.07124 178.7
[M+Na]+ 369.05318 189.5
[M-H]- 345.05668 182.4
[M+NH4]+ 364.09778 195.8
[M+K]+ 385.02712 180.8
[M+H-H2O]+ 329.06122 170.3
[M+HCOO]- 391.06216 185.4
[M+CH3COO]- 405.07781 188.7
[M+Na-2H]- 367.03863 181.7
[M]+ 346.06341 180.3
[M]- 346.06451 180.3
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

No patent data available for this compound.