CID 79782964

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

Structural Information

Molecular Formula
C4H6IN3
SMILES
CCN1C=NC(=N1)I
InChI
InChI=1S/C4H6IN3/c1-2-8-3-6-4(5)7-8/h3H,2H2,1H3
InChIKey
VFCLEXDIGHYSIE-UHFFFAOYSA-N
Compound name
1-ethyl-3-iodo-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.96065 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.967926 123.0
[M+Na]+ 245.949868 126.3
[M-H]- 221.953374 116.4
[M+NH4]+ 240.994473 138.8
[M+K]+ 261.923808 131.2
[M+H-H2O]+ 205.957910 112.5
[M+HCOO]- 267.958851 140.9
[M+CH3COO]- 281.974501 177.9
[M+Na-2H]- 243.935316 118.7
[M]+ 222.96010142 121.5
[M]- 222.96119858 121.5
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.