CID 452835

141114-20-7

Structural Information

Molecular Formula
C14H16BrN3O
SMILES
CC1CN2C3=C(CN1CC(=C)Br)C=CC=C3NC2=O
InChI
InChI=1S/C14H16BrN3O/c1-9(15)6-17-8-11-4-3-5-12-13(11)18(7-10(17)2)14(19)16-12/h3-5,10H,1,6-8H2,2H3,(H,16,19)
InChIKey
WMHRHEFZPVTXLJ-UHFFFAOYSA-N
Compound name
10-(2-bromoprop-2-enyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

321.04767 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.05495 164.4
[M+Na]+ 344.03689 176.5
[M-H]- 320.04039 168.8
[M+NH4]+ 339.08149 181.7
[M+K]+ 360.01083 167.2
[M+H-H2O]+ 304.04493 163.2
[M+HCOO]- 366.04587 178.5
[M+CH3COO]- 380.06152 176.8
[M+Na-2H]- 342.02234 168.9
[M]+ 321.04712 180.2
[M]- 321.04822 180.2
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