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 179.1
[M+Na]+ 313.15492 189.6
[M+NH4]+ 308.19952 185.7
[M+K]+ 329.12886 184.6
[M-H]- 289.15842 183.0
[M+Na-2H]- 311.14037 185.1
[M]+ 290.16515 182.1
[M]- 290.16625 182.1
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.