CID 497175

Chembl346001

Structural Information

Molecular Formula
C10H6I3N5O2
SMILES
C1=CC(=CC=C1C2=NN(N=N2)CC(=C(I)I)I)[N+](=O)[O-]
InChI
InChI=1S/C10H6I3N5O2/c11-8(9(12)13)5-17-15-10(14-16-17)6-1-3-7(4-2-6)18(19)20/h1-4H,5H2
InChIKey
OTPCOMAJPVMMID-UHFFFAOYSA-N
Compound name
5-(4-nitrophenyl)-2-(2,3,3-triiodoprop-2-enyl)tetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

608.7656 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.77288 164.5
[M+Na]+ 631.75482 152.5
[M-H]- 607.75832 154.2
[M+NH4]+ 626.79942 163.0
[M+K]+ 647.72876 162.6
[M+H-H2O]+ 591.76286 153.1
[M+HCOO]- 653.76380 168.2
[M+CH3COO]- 667.77945 226.6
[M+Na-2H]- 629.74027 151.7
[M]+ 608.76505 157.5
[M]- 608.76615 157.5
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

No patent data available for this compound.