CID 43166774

5-(2-iodophenyl)-3-methyl-1h-1,2,4-triazole

Structural Information

Molecular Formula
C9H8IN3
SMILES
CC1=NC(=NN1)C2=CC=CC=C2I
InChI
InChI=1S/C9H8IN3/c1-6-11-9(13-12-6)7-4-2-3-5-8(7)10/h2-5H,1H3,(H,11,12,13)
InChIKey
DLXWNPSNQFIVFW-UHFFFAOYSA-N
Compound name
3-(2-iodophenyl)-5-methyl-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.9763 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.98358 139.5
[M+Na]+ 307.96552 142.4
[M-H]- 283.96902 134.5
[M+NH4]+ 303.01012 152.1
[M+K]+ 323.93946 144.2
[M+H-H2O]+ 267.97356 127.9
[M+HCOO]- 329.97450 155.8
[M+CH3COO]- 343.99015 148.4
[M+Na-2H]- 305.95097 133.9
[M]+ 284.97575 135.8
[M]- 284.97685 135.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.