CID 206825

Pyrrolo(3,2,1-jk)(1,4)benzodiazepine, 9-chloro-1,2,3,4,6,7-hexahydro-

Structural Information

Molecular Formula
C11H13ClN2
SMILES
C1CN2CCNCC3=CC(=CC1=C32)Cl
InChI
InChI=1S/C11H13ClN2/c12-10-5-8-1-3-14-4-2-13-7-9(6-10)11(8)14/h5-6,13H,1-4,7H2
InChIKey
MDQPGZXLZQAZJJ-UHFFFAOYSA-N
Compound name
6-chloro-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

208.07672 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.083996 143.9
[M+Na]+ 231.065938 152.3
[M-H]- 207.069444 145.4
[M+NH4]+ 226.110543 163.5
[M+K]+ 247.039878 149.3
[M+H-H2O]+ 191.073980 137.2
[M+HCOO]- 253.074921 155.4
[M+CH3COO]- 267.090571 155.3
[M+Na-2H]- 229.051386 149.1
[M]+ 208.07617142 139.3
[M]- 208.07726858 139.3
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

patents stripe