CID 206827

Pyrrolo(3,2,1-jk)(1,4)benzodiazepine, 1-phenyl-3,4,6,7-tetrahydro-, hydrobromide

Structural Information

Molecular Formula
C17H16N2
SMILES
C1CN2CCN=C(C3=CC=CC1=C32)C4=CC=CC=C4
InChI
InChI=1S/C17H16N2/c1-2-5-13(6-3-1)16-15-8-4-7-14-9-11-19(17(14)15)12-10-18-16/h1-8H,9-12H2
InChIKey
MIVFTXTUMLLOOL-UHFFFAOYSA-N
Compound name
9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

248.13135 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.13863 158.2
[M+Na]+ 271.12057 165.6
[M-H]- 247.12407 164.5
[M+NH4]+ 266.16517 175.7
[M+K]+ 287.09451 162.8
[M+H-H2O]+ 231.12861 150.4
[M+HCOO]- 293.12955 176.3
[M+CH3COO]- 307.14520 169.5
[M+Na-2H]- 269.10602 164.0
[M]+ 248.13080 154.6
[M]- 248.13190 154.6
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

patents stripe