CID 37112

3,4,7,8-tetrahydrodibenzo(a,e)-1,5-diazocinium dibromide

Structural Information

Molecular Formula
C14H16N2
SMILES
C1C[N+]2=CC=CC=C2CC[N+]3=CC=CC=C31
InChI
InChI=1S/C14H16N2/c1-3-9-15-12-8-14-6-2-4-10-16(14)11-7-13(15)5-1/h1-6,9-10H,7-8,11-12H2/q+2
InChIKey
YKHPXQJVMCYZJC-UHFFFAOYSA-N
Compound name
1,9-diazoniatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.13135 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.138626 151.3
[M+Na]+ 235.120568 156.1
[M-H]- 211.124074 152.7
[M+NH4]+ 230.165173 158.9
[M+K]+ 251.094508 150.5
[M+H-H2O]+ 195.128610 148.8
[M+HCOO]- 257.129551 158.9
[M+CH3COO]- 271.145201 219.4
[M+Na-2H]- 233.106016 155.5
[M]+ 212.13080142 149.2
[M]- 212.13189858 149.2
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.