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]+ 328.981516 154.9
[M+Na]+ 350.963458 158.3
[M-H]- 326.966964 150.0
[M+NH4]+ 346.008063 168.8
[M+K]+ 366.937398 161.5
[M+H-H2O]+ 310.971500 145.4
[M+HCOO]- 372.972441 167.0
[M+CH3COO]- 386.988091 193.7
[M+Na-2H]- 348.948906 144.9
[M]+ 327.97369142 157.4
[M]- 327.97478858 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.