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]+ 285.983576 137.8
[M+Na]+ 307.965518 141.2
[M-H]- 283.969024 134.1
[M+NH4]+ 303.010123 151.1
[M+K]+ 323.939458 143.8
[M+H-H2O]+ 267.973560 126.0
[M+HCOO]- 329.974501 155.5
[M+CH3COO]- 343.990151 147.4
[M+Na-2H]- 305.950966 132.8
[M]+ 284.97575142 135.9
[M]- 284.97684858 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.