CID 2772094

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

Structural Information

Molecular Formula

SMILES

C1=NNC(=N1)I

InChI

InChI=1S/C2H2IN3/c3-2-4-1-5-6-2/h1H,(H,4,5,6)

InChIKey

KSCNOSBFEDSBOM-UHFFFAOYSA-N

Compound name

5-iodo-1H-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 95
Patents: 194.92934 Da
Monoisotopic Mass: 0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	195.93662	116.1
[M+Na]+	217.91856	118.8
[M-H]-	193.92206	108.1
[M+NH4]+	212.96316	131.9
[M+K]+	233.89250	123.4
[M+H-H2O]+	177.92660	105.9
[M+HCOO]-	239.92754	133.2
[M+CH3COO]-	253.94319	168.7
[M+Na-2H]-	215.90401	112.9
[M]+	194.92879	111.7
[M]-	194.92989	111.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe