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

0
Patents

246.11569 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.12297 157.1
[M+Na]+ 269.10491 166.5
[M-H]- 245.10841 164.2
[M+NH4]+ 264.14951 175.0
[M+K]+ 285.07885 163.6
[M+H-H2O]+ 229.11295 149.7
[M+HCOO]- 291.11389 177.9
[M+CH3COO]- 305.12954 169.4
[M+Na-2H]- 267.09036 164.8
[M]+ 246.11514 156.2
[M]- 246.11624 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.