CID 2843443

130824-83-8

Structural Information

Molecular Formula
C21H21BrN2
SMILES
C1CC2C3=C(C1)C4=C(N3CCN2CC5=CC=CC=C5)C=CC(=C4)Br
InChI
InChI=1S/C21H21BrN2/c22-16-9-10-19-18(13-16)17-7-4-8-20-21(17)24(19)12-11-23(20)14-15-5-2-1-3-6-15/h1-3,5-6,9-10,13,20H,4,7-8,11-12,14H2
InChIKey
IWUMSIWXCHHAQK-UHFFFAOYSA-N
Compound name
4-benzyl-12-bromo-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

380.0888 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.09608 188.2
[M+Na]+ 403.07802 198.3
[M-H]- 379.08152 195.9
[M+NH4]+ 398.12262 205.9
[M+K]+ 419.05196 185.0
[M+H-H2O]+ 363.08606 185.5
[M+HCOO]- 425.08700 201.1
[M+CH3COO]- 439.10265 199.3
[M+Na-2H]- 401.06347 192.4
[M]+ 380.08825 204.8
[M]- 380.08935 204.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe