CID 16731

Brn 0894740

Structural Information

Molecular Formula
C17H20ClN3
SMILES
CN(C)CCN1CC2=CC=CC=C2NC3=C1C=CC(=C3)Cl
InChI
InChI=1S/C17H20ClN3/c1-20(2)9-10-21-12-13-5-3-4-6-15(13)19-16-11-14(18)7-8-17(16)21/h3-8,11,19H,9-10,12H2,1-2H3
InChIKey
JABRUTZIAKYXPW-UHFFFAOYSA-N
Compound name
2-(2-chloro-6,11-dihydrobenzo[b][1,4]benzodiazepin-5-yl)-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.13458 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.14186 168.2
[M+Na]+ 324.12380 176.3
[M-H]- 300.12730 171.6
[M+NH4]+ 319.16840 183.0
[M+K]+ 340.09774 174.3
[M+H-H2O]+ 284.13184 160.1
[M+HCOO]- 346.13278 181.2
[M+CH3COO]- 360.14843 178.4
[M+Na-2H]- 322.10925 174.0
[M]+ 301.13403 167.0
[M]- 301.13513 167.0
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.