CID 206836

9-chloro-1,2,4,5,6,7-hexahydro-6-phenylpyrrolo(1,2,3-ef)(1,5)benzodiazepine hydrochloride

Structural Information

Molecular Formula
C17H17ClN2
SMILES
C1CN2CCC3=C2C(=CC(=C3)Cl)NC1C4=CC=CC=C4
InChI
InChI=1S/C17H17ClN2/c18-14-10-13-6-8-20-9-7-15(12-4-2-1-3-5-12)19-16(11-14)17(13)20/h1-5,10-11,15,19H,6-9H2
InChIKey
WWZSDFSSOQFVKE-UHFFFAOYSA-N
Compound name
6-chloro-10-phenyl-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.10803 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.11531 166.7
[M+Na]+ 307.09725 175.0
[M-H]- 283.10075 171.2
[M+NH4]+ 302.14185 183.3
[M+K]+ 323.07119 170.3
[M+H-H2O]+ 267.10529 158.7
[M+HCOO]- 329.10623 177.6
[M+CH3COO]- 343.12188 176.8
[M+Na-2H]- 305.08270 170.0
[M]+ 284.10748 162.3
[M]- 284.10858 162.3
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.