CID 104182290

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

Structural Information

Molecular Formula
C9H8IN3
SMILES
CN1C=NC(=N1)C2=CC(=CC=C2)I
InChI
InChI=1S/C9H8IN3/c1-13-6-11-9(12-13)7-3-2-4-8(10)5-7/h2-6H,1H3
InChIKey
VIIWQKBQCVTWPX-UHFFFAOYSA-N
Compound name
3-(3-iodophenyl)-1-methyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.9763 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.98358 137.8
[M+Na]+ 307.96552 141.2
[M-H]- 283.96902 134.1
[M+NH4]+ 303.01012 151.1
[M+K]+ 323.93946 143.8
[M+H-H2O]+ 267.97356 126.0
[M+HCOO]- 329.97450 155.5
[M+CH3COO]- 343.99015 147.4
[M+Na-2H]- 305.95097 132.8
[M]+ 284.97575 135.9
[M]- 284.97685 135.9
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.