CID 474628

Bromo(ethyl)[?]

Structural Information

Molecular Formula
C14H10BrN5S
SMILES
CCN1C2=C(C=CC=N2)C3=C(C4=C1N=CC(=C4)Br)N=NS3
InChI
InChI=1S/C14H10BrN5S/c1-2-20-13-9(4-3-5-16-13)12-11(18-19-21-12)10-6-8(15)7-17-14(10)20/h3-7H,2H2,1H3
InChIKey
MOKYTYQGDIUABQ-UHFFFAOYSA-N
Compound name
9-bromo-13-ethyl-3-thia-4,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.98404 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.99132 163.1
[M+Na]+ 381.97326 178.8
[M-H]- 357.97676 168.6
[M+NH4]+ 377.01786 179.0
[M+K]+ 397.94720 169.4
[M+H-H2O]+ 341.98130 161.6
[M+HCOO]- 403.98224 173.9
[M+CH3COO]- 417.99789 176.1
[M+Na-2H]- 379.95871 170.1
[M]+ 358.98349 182.9
[M]- 358.98459 182.9
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.