CID 64958

Iodonitrotetrazolium chloride

Structural Information

Molecular Formula
C19H13IN5O2
SMILES
C1=CC=C(C=C1)C2=NN([N+](=N2)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=C(C=C4)I
InChI
InChI=1S/C19H13IN5O2/c20-15-6-8-16(9-7-15)23-21-19(14-4-2-1-3-5-14)22-24(23)17-10-12-18(13-11-17)25(26)27/h1-13H/q+1
InChIKey
YCMNFTXISHKEBZ-UHFFFAOYSA-N
Compound name
2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyltetrazol-3-ium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

112
References

3882
Patents

470.0114 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.01868 194.3
[M+Na]+ 493.00062 194.1
[M-H]- 469.00412 195.1
[M+NH4]+ 488.04522 196.3
[M+K]+ 508.97456 184.1
[M+H-H2O]+ 453.00866 184.4
[M+HCOO]- 515.00960 209.0
[M+CH3COO]- 529.02525 209.9
[M+Na-2H]- 490.98607 191.4
[M]+ 470.01085 188.1
[M]- 470.01195 188.1
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