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

1
Patents

234.96065 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.96793 121.8
[M+Na]+ 257.94987 125.0
[M-H]- 233.95337 116.0
[M+NH4]+ 252.99447 139.6
[M+K]+ 273.92381 129.6
[M+H-H2O]+ 217.95791 111.5
[M+HCOO]- 279.95885 138.9
[M+CH3COO]- 293.97450 132.2
[M+Na-2H]- 255.93532 116.7
[M]+ 234.96010 119.0
[M]- 234.96120 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