CID 9974953

54999-14-3

Structural Information

Molecular Formula
C18H16Cl2N2O
SMILES
C1CCN2C(=NC1)C3=CC=CC=C3C2(C4=CC(=C(C=C4)Cl)Cl)O
InChI
InChI=1S/C18H16Cl2N2O/c19-15-8-7-12(11-16(15)20)18(23)14-6-2-1-5-13(14)17-21-9-3-4-10-22(17)18/h1-2,5-8,11,23H,3-4,9-10H2
InChIKey
JDGHEGQYEARKKK-UHFFFAOYSA-N
Compound name
7-(3,4-dichlorophenyl)-2,3,4,5-tetrahydro-[1,3]diazepino[1,2-b]isoindol-7-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
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 173.1
[M+Na]+ 369.05318 187.3
[M+NH4]+ 364.09778 183.1
[M+K]+ 385.02712 179.3
[M-H]- 345.05668 176.9
[M+Na-2H]- 367.03863 180.8
[M]+ 346.06341 177.1
[M]- 346.06451 177.1
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