CID 163769825

3-iodo-5h,6h,7h-pyrrolo[2,1-c][1,2,4]triazole

Structural Information

Molecular Formula
C5H6IN3
SMILES
C1CC2=NN=C(N2C1)I
InChI
InChI=1S/C5H6IN3/c6-5-8-7-4-2-1-3-9(4)5/h1-3H2
InChIKey
MFLVHIKQQCTCHR-UHFFFAOYSA-N
Compound name
3-iodo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

234.96065 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.967926 121.8
[M+Na]+ 257.949868 125.0
[M-H]- 233.953374 116.0
[M+NH4]+ 252.994473 139.6
[M+K]+ 273.923808 129.6
[M+H-H2O]+ 217.957910 111.5
[M+HCOO]- 279.958851 138.9
[M+CH3COO]- 293.974501 132.2
[M+Na-2H]- 255.935316 116.7
[M]+ 234.96010142 119.0
[M]- 234.96119858 119.0
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