CID 497113

2-(3-iodoprop-2-ynyl)triazole

Structural Information

Molecular Formula
C5H4IN3
SMILES
C1=NN(N=C1)CC#CI
InChI
InChI=1S/C5H4IN3/c6-2-1-5-9-7-3-4-8-9/h3-4H,5H2
InChIKey
ZEZIMXVTUQTFQV-UHFFFAOYSA-N
Compound name
2-(3-iodoprop-2-ynyl)triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

232.94499 Da
Monoisotopic Mass

1.3
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

No patent data available for this compound.