CID 79788054

3-iodo-1-(2-methoxyethyl)-1h-pyrazole

Structural Information

Molecular Formula
C6H9IN2O
SMILES
COCCN1C=CC(=N1)I
InChI
InChI=1S/C6H9IN2O/c1-10-5-4-9-3-2-6(7)8-9/h2-3H,4-5H2,1H3
InChIKey
CAHFGNSOQYYHHL-UHFFFAOYSA-N
Compound name
3-iodo-1-(2-methoxyethyl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

251.97597 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.98325 134.1
[M+Na]+ 274.96519 136.3
[M-H]- 250.96869 128.4
[M+NH4]+ 270.00979 150.0
[M+K]+ 290.93913 141.3
[M+H-H2O]+ 234.97323 123.8
[M+HCOO]- 296.97417 152.7
[M+CH3COO]- 310.98982 182.7
[M+Na-2H]- 272.95064 128.5
[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

patents stripe