CID 460388

162109-00-4

Structural Information

Molecular Formula
C14H13BrN4O
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)Br)C
InChI
InChI=1S/C14H13BrN4O/c1-3-19-12-10(7-9(15)8-17-12)14(20)18(2)11-5-4-6-16-13(11)19/h4-8H,3H2,1-2H3
InChIKey
BJEIQNJCEZCSQI-UHFFFAOYSA-N
Compound name
13-bromo-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

332.02728 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.03456 163.3
[M+Na]+ 355.01650 176.7
[M-H]- 331.02000 168.1
[M+NH4]+ 350.06110 177.9
[M+K]+ 370.99044 168.3
[M+H-H2O]+ 315.02454 160.5
[M+HCOO]- 377.02548 177.4
[M+CH3COO]- 391.04113 175.8
[M+Na-2H]- 353.00195 171.1
[M]+ 332.02673 180.4
[M]- 332.02783 180.4
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