CID 9419

Dibenzepin

Structural Information

Molecular Formula
C18H21N3O
SMILES
CN1C2=CC=CC=C2C(=O)N(C3=CC=CC=C31)CCN(C)C
InChI
InChI=1S/C18H21N3O/c1-19(2)12-13-21-17-11-7-6-10-16(17)20(3)15-9-5-4-8-14(15)18(21)22/h4-11H,12-13H2,1-3H3
InChIKey
QPGGEKPRGVJKQB-UHFFFAOYSA-N
Compound name
5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

30
References

5715
Patents

295.16846 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.17574 169.1
[M+Na]+ 318.15768 176.7
[M-H]- 294.16118 174.5
[M+NH4]+ 313.20228 183.9
[M+K]+ 334.13162 176.8
[M+H-H2O]+ 278.16572 160.8
[M+HCOO]- 340.16666 187.7
[M+CH3COO]- 354.18231 180.0
[M+Na-2H]- 316.14313 174.4
[M]+ 295.16791 169.0
[M]- 295.16901 169.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.