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

7
Patents

251.97597 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.983246 134.1
[M+Na]+ 274.965188 136.3
[M-H]- 250.968694 128.4
[M+NH4]+ 270.009793 150.0
[M+K]+ 290.939128 141.3
[M+H-H2O]+ 234.973230 123.8
[M+HCOO]- 296.974171 152.7
[M+CH3COO]- 310.989821 182.7
[M+Na-2H]- 272.950636 128.5
[M]+ 251.97542142 134.0
[M]- 251.97651858 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