CID 497109

1-(3-iodoprop-2-ynyl)-5-methyl-1,2,4-triazole

Structural Information

Molecular Formula
C6H6IN3
SMILES
CC1=NC=NN1CC#CI
InChI
InChI=1S/C6H6IN3/c1-6-8-5-9-10(6)4-2-3-7/h5H,4H2,1H3
InChIKey
KNDQKCVJQSSONR-UHFFFAOYSA-N
Compound name
1-(3-iodoprop-2-ynyl)-5-methyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

246.96065 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.96793 126.1
[M+Na]+ 269.94987 130.6
[M-H]- 245.95337 117.9
[M+NH4]+ 264.99447 138.7
[M+K]+ 285.92381 133.3
[M+H-H2O]+ 229.95791 109.3
[M+HCOO]- 291.95885 138.0
[M+CH3COO]- 305.97450 189.5
[M+Na-2H]- 267.93532 121.0
[M]+ 246.96010 119.3
[M]- 246.96120 119.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.