CID 167739676

3-iodo-2-(1h-pyrazol-1-yl)propan-1-ol

Structural Information

Molecular Formula
C6H9IN2O
SMILES
C1=CN(N=C1)C(CO)CI
InChI
InChI=1S/C6H9IN2O/c7-4-6(5-10)9-3-1-2-8-9/h1-3,6,10H,4-5H2
InChIKey
LTWSDVFQVHFFIT-UHFFFAOYSA-N
Compound name
3-iodo-2-pyrazol-1-ylpropan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.97597 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.98325 136.9
[M+Na]+ 274.96519 137.5
[M-H]- 250.96869 129.7
[M+NH4]+ 270.00979 151.7
[M+K]+ 290.93913 142.0
[M+H-H2O]+ 234.97323 126.6
[M+HCOO]- 296.97417 153.1
[M+CH3COO]- 310.98982 179.9
[M+Na-2H]- 272.95064 130.1
[M]+ 251.97542 134.0
[M]- 251.97652 134.0
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

No patent data available for this compound.