CID 206847

Pyrrolo(3,2,1-jk)(1,4)benzodiazepine, 3,4-dihydro-7-chloro-1-phenyl-, monohydrobromide

Structural Information

Molecular Formula
C17H13ClN2
SMILES
C1CN2C=C(C3=C2C(=CC=C3)C(=N1)C4=CC=CC=C4)Cl
InChI
InChI=1S/C17H13ClN2/c18-15-11-20-10-9-19-16(12-5-2-1-3-6-12)14-8-4-7-13(15)17(14)20/h1-8,11H,9-10H2
InChIKey
HIIPNRQUEOENPN-UHFFFAOYSA-N
Compound name
3-chloro-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

280.07672 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.08400 164.2
[M+Na]+ 303.06594 175.9
[M-H]- 279.06944 171.1
[M+NH4]+ 298.11054 181.9
[M+K]+ 319.03988 171.7
[M+H-H2O]+ 263.07398 156.4
[M+HCOO]- 325.07492 180.6
[M+CH3COO]- 339.09057 176.5
[M+Na-2H]- 301.05139 170.7
[M]+ 280.07617 165.6
[M]- 280.07727 165.6
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

No patent data available for this compound.