CID 21363903

377729-85-6

Structural Information

Molecular Formula
C12H10BrN7O
SMILES
C1=COC(=C1)C2=NN3C(=N2)C4=C(N=C3N)N(N=C4)CCBr
InChI
InChI=1S/C12H10BrN7O/c13-3-4-19-10-7(6-15-19)11-16-9(8-2-1-5-21-8)18-20(11)12(14)17-10/h1-2,5-6H,3-4H2,(H2,14,17)
InChIKey
IVFQYNUKYXYNND-UHFFFAOYSA-N
Compound name
10-(2-bromoethyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

347.01303 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.02031 180.6
[M+Na]+ 370.00225 185.2
[M+NH4]+ 365.04685 183.2
[M+K]+ 385.97619 189.9
[M-H]- 346.00575 181.2
[M+Na-2H]- 367.98770 181.8
[M]+ 347.01248 180.2
[M]- 347.01358 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

No literature data available for this compound.

Patent stripe

patents stripe