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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.