CID 497108

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

Structural Information

Molecular Formula
C5H4IN3
SMILES
C1=NN(C=N1)CC#CI
InChI
InChI=1S/C5H4IN3/c6-2-1-3-9-5-7-4-8-9/h4-5H,3H2
InChIKey
NQPHEYOJXAMJJW-UHFFFAOYSA-N
Compound name
1-(3-iodoprop-2-ynyl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

232.94499 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.95227 122.7
[M+Na]+ 255.93421 126.8
[M-H]- 231.93771 114.3
[M+NH4]+ 250.97881 135.5
[M+K]+ 271.90815 129.7
[M+H-H2O]+ 215.94225 105.7
[M+HCOO]- 277.94319 134.9
[M+CH3COO]- 291.95884 186.1
[M+Na-2H]- 253.91966 118.7
[M]+ 232.94444 115.3
[M]- 232.94554 115.3
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

patents stripe