CID 3101

Diphenyleneiodonium

Structural Information

Molecular Formula
C12H8I
SMILES
C1=CC=C2C(=C1)C3=CC=CC=C3[I+]2
InChI
InChI=1S/C12H8I/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H/q+1
InChIKey
QFXKXRXFBRLLPQ-UHFFFAOYSA-N
Compound name
8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

997
References

2080
Patents

278.96707 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.97435 138.6
[M+Na]+ 301.95629 140.9
[M-H]- 277.95979 137.2
[M+NH4]+ 297.00089 157.3
[M+K]+ 317.93023 137.4
[M+H-H2O]+ 261.96433 132.0
[M+HCOO]- 323.96527 157.1
[M+CH3COO]- 337.98092 182.2
[M+Na-2H]- 299.94174 137.9
[M]+ 278.96652 134.6
[M]- 278.96762 134.6
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