CID 68209661

1-(2-iodoethyl)-1h-1,2,4-triazole

Structural Information

Molecular Formula
C4H6IN3
SMILES
C1=NN(C=N1)CCI
InChI
InChI=1S/C4H6IN3/c5-1-2-8-4-6-3-7-8/h3-4H,1-2H2
InChIKey
FBBWYRITYNBJFB-UHFFFAOYSA-N
Compound name
1-(2-iodoethyl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

222.96065 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.96793 123.8
[M+Na]+ 245.94987 126.1
[M-H]- 221.95337 116.7
[M+NH4]+ 240.99447 139.3
[M+K]+ 261.92381 131.1
[M+H-H2O]+ 205.95791 112.9
[M+HCOO]- 267.95885 141.7
[M+CH3COO]- 281.97450 176.9
[M+Na-2H]- 243.93532 120.1
[M]+ 222.96010 121.9
[M]- 222.96120 121.9
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

patents stripe