CID 388888

Nsc684113

Structural Information

Molecular Formula
C14H11BrN6O
SMILES
CCN1C=C2C(=N1)N=C3N(C=NN3C2=O)C4=CC=C(C=C4)Br
InChI
InChI=1S/C14H11BrN6O/c1-2-19-7-11-12(18-19)17-14-20(8-16-21(14)13(11)22)10-5-3-9(15)4-6-10/h3-8H,2H2,1H3
InChIKey
LCWLYTDECDZELT-UHFFFAOYSA-N
Compound name
10-(4-bromophenyl)-5-ethyl-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3,6,8,11-tetraen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.01776 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.02504 170.3
[M+Na]+ 381.00698 188.2
[M-H]- 357.01048 176.6
[M+NH4]+ 376.05158 185.5
[M+K]+ 396.98092 175.4
[M+H-H2O]+ 341.01502 168.1
[M+HCOO]- 403.01596 188.9
[M+CH3COO]- 417.03161 184.4
[M+Na-2H]- 378.99243 176.8
[M]+ 358.01721 195.0
[M]- 358.01831 195.0
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.