CID 497172

Chembl356401

Structural Information

Molecular Formula
C10H7I3N4
SMILES
C1=CC=C(C=C1)C2=NN(N=N2)CC(=C(I)I)I
InChI
InChI=1S/C10H7I3N4/c11-8(9(12)13)6-17-15-10(14-16-17)7-4-2-1-3-5-7/h1-5H,6H2
InChIKey
QQNUCMKNUXKCPW-UHFFFAOYSA-N
Compound name
5-phenyl-2-(2,3,3-triiodoprop-2-enyl)tetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

563.7805 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.78778 154.9
[M+Na]+ 586.76972 143.3
[M-H]- 562.77322 143.6
[M+NH4]+ 581.81432 154.7
[M+K]+ 602.74366 155.6
[M+H-H2O]+ 546.77776 140.8
[M+HCOO]- 608.77870 157.9
[M+CH3COO]- 622.79435 225.2
[M+Na-2H]- 584.75517 141.1
[M]+ 563.77995 148.6
[M]- 563.78105 148.6
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