CID 17879

2870-28-2

Structural Information

Molecular Formula
C19H20N3
SMILES
C1CCC=[N+](CC1)C2=NC3=CC=CC=C3C4=CC=CC=C4N2
InChI
InChI=1S/C19H20N3/c1-2-8-14-22(13-7-1)19-20-17-11-5-3-9-15(17)16-10-4-6-12-18(16)21-19/h3-6,9-13H,1-2,7-8,14H2,(H,20,21)/q+1
InChIKey
ZDIKCHIJIMUZHO-UHFFFAOYSA-N
Compound name
6-(3,4,5,6-tetrahydro-2H-azepin-1-ium-1-yl)-7H-benzo[d][1,3]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.1657 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.17298 179.4
[M+Na]+ 313.15492 187.2
[M-H]- 289.15842 185.2
[M+NH4]+ 308.19952 190.0
[M+K]+ 329.12886 180.0
[M+H-H2O]+ 273.16296 173.9
[M+HCOO]- 335.16390 191.7
[M+CH3COO]- 349.17955 187.0
[M+Na-2H]- 311.14037 186.2
[M]+ 290.16515 170.9
[M]- 290.16625 170.9
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.