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]+ 285.983576 139.5
[M+Na]+ 307.965518 142.4
[M-H]- 283.969024 134.5
[M+NH4]+ 303.010123 152.1
[M+K]+ 323.939458 144.2
[M+H-H2O]+ 267.973560 127.9
[M+HCOO]- 329.974501 155.8
[M+CH3COO]- 343.990151 148.4
[M+Na-2H]- 305.950966 133.9
[M]+ 284.97575142 135.8
[M]- 284.97684858 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.