CID 505781

Schembl4586115

Structural Information

Molecular Formula
C14H6IN3O2
SMILES
C1=CC2=C(N=C1)N=C3C(=O)C4=C(N3C2=O)C=CC(=C4)I
InChI
InChI=1S/C14H6IN3O2/c15-7-3-4-10-9(6-7)11(19)13-17-12-8(2-1-5-16-12)14(20)18(10)13/h1-6H
InChIKey
UWPRQQPOVGSPTK-UHFFFAOYSA-N
Compound name
14-iodo-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-9,17-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

374.95047 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.95775 150.9
[M+Na]+ 397.93969 157.4
[M-H]- 373.94319 147.4
[M+NH4]+ 392.98429 163.8
[M+K]+ 413.91363 157.4
[M+H-H2O]+ 357.94773 139.2
[M+HCOO]- 419.94867 165.7
[M+CH3COO]- 433.96432 160.1
[M+Na-2H]- 395.92514 148.2
[M]+ 374.94992 151.8
[M]- 374.95102 151.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe