CID 68429494

4-iodo-1-phenyl-1h-1,2,3-triazole

Structural Information

Molecular Formula
C8H6IN3
SMILES
C1=CC=C(C=C1)N2C=C(N=N2)I
InChI
InChI=1S/C8H6IN3/c9-8-6-12(11-10-8)7-4-2-1-3-5-7/h1-6H
InChIKey
NEFAQUVHKDSMCE-UHFFFAOYSA-N
Compound name
4-iodo-1-phenyltriazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

270.96063 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.967906 133.6
[M+Na]+ 293.949848 136.4
[M-H]- 269.953354 129.5
[M+NH4]+ 288.994453 147.0
[M+K]+ 309.923788 139.3
[M+H-H2O]+ 253.957890 121.6
[M+HCOO]- 315.958831 151.6
[M+CH3COO]- 329.974481 143.2
[M+Na-2H]- 291.935296 129.7
[M]+ 270.96008142 130.9
[M]- 270.96117858 130.9
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