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 164.3
[M+Na]+ 370.00225 181.0
[M-H]- 346.00575 171.3
[M+NH4]+ 365.04685 179.7
[M+K]+ 385.97619 170.6
[M+H-H2O]+ 330.01029 162.5
[M+HCOO]- 392.01123 183.9
[M+CH3COO]- 406.02688 178.6
[M+Na-2H]- 367.98770 169.6
[M]+ 347.01248 188.5
[M]- 347.01358 188.5
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