CID 206813

3,4-dihydro-1-phenylpyrrolo(3,2,1-jk)(1,4)benzodiazepine hydrobromide

Structural Information

Molecular Formula
C17H14N2
SMILES
C1CN2C=CC3=C2C(=CC=C3)C(=N1)C4=CC=CC=C4
InChI
InChI=1S/C17H14N2/c1-2-5-13(6-3-1)16-15-8-4-7-14-9-11-19(17(14)15)12-10-18-16/h1-9,11H,10,12H2
InChIKey
JPRJECMCRHQLEN-UHFFFAOYSA-N
Compound name
9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7,9-pentaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

246.11569 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.122966 157.1
[M+Na]+ 269.104908 166.5
[M-H]- 245.108414 164.2
[M+NH4]+ 264.149513 175.0
[M+K]+ 285.078848 163.6
[M+H-H2O]+ 229.112950 149.7
[M+HCOO]- 291.113891 177.9
[M+CH3COO]- 305.129541 169.4
[M+Na-2H]- 267.090356 164.8
[M]+ 246.11514142 156.2
[M]- 246.11623858 156.2
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.