CID 79787181

1-[2-(ethanesulfonyl)ethyl]-3-iodo-4-methyl-1h-pyrazole

Structural Information

Molecular Formula
C8H13IN2O2S
SMILES
CCS(=O)(=O)CCN1C=C(C(=N1)I)C
InChI
InChI=1S/C8H13IN2O2S/c1-3-14(12,13)5-4-11-6-7(2)8(9)10-11/h6H,3-5H2,1-2H3
InChIKey
KRNSLHLJFHFLQY-UHFFFAOYSA-N
Compound name
1-(2-ethylsulfonylethyl)-3-iodo-4-methylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.97424 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.98152 154.9
[M+Na]+ 350.96346 158.3
[M-H]- 326.96696 150.0
[M+NH4]+ 346.00806 168.8
[M+K]+ 366.93740 161.5
[M+H-H2O]+ 310.97150 145.4
[M+HCOO]- 372.97244 167.0
[M+CH3COO]- 386.98809 193.7
[M+Na-2H]- 348.94891 144.9
[M]+ 327.97369 157.4
[M]- 327.97479 157.4
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.