CID 15469

Brn 0895284

Structural Information

Molecular Formula
C17H18ClN3O
SMILES
CN(C)CCN1C2=CC=CC=C2NC3=C(C1=O)C=CC(=C3)Cl
InChI
InChI=1S/C17H18ClN3O/c1-20(2)9-10-21-16-6-4-3-5-14(16)19-15-11-12(18)7-8-13(15)17(21)22/h3-8,11,19H,9-10H2,1-2H3
InChIKey
RQLAEVYQTOGNBK-UHFFFAOYSA-N
Compound name
9-chloro-5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.11383 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.12111 170.9
[M+Na]+ 338.10305 180.0
[M-H]- 314.10655 174.8
[M+NH4]+ 333.14765 185.3
[M+K]+ 354.07699 178.3
[M+H-H2O]+ 298.11109 162.9
[M+HCOO]- 360.11203 184.2
[M+CH3COO]- 374.12768 181.3
[M+Na-2H]- 336.08850 176.0
[M]+ 315.11328 170.8
[M]- 315.11438 170.8
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.