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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	347.07124	178.1
[M+Na]+	369.05318	189.6
[M-H]-	345.05668	183.1
[M+NH4]+	364.09778	194.7
[M+K]+	385.02712	184.3
[M+H-H2O]+	329.06122	169.3
[M+HCOO]-	391.06216	185.4
[M+CH3COO]-	405.07781	188.1
[M+Na-2H]-	367.03863	181.0
[M]+	346.06341	176.6
[M]-	346.06451	176.6

Literature stripe

literature stripe

Patent stripe

patents stripe