CID 79784684

4-chloro-3-iodo-1-(3-methanesulfonylpropyl)-1h-pyrazole

Structural Information

Molecular Formula
C7H10ClIN2O2S
SMILES
CS(=O)(=O)CCCN1C=C(C(=N1)I)Cl
InChI
InChI=1S/C7H10ClIN2O2S/c1-14(12,13)4-2-3-11-5-6(8)7(9)10-11/h5H,2-4H2,1H3
InChIKey
JJRNVBDGBIGXRE-UHFFFAOYSA-N
Compound name
4-chloro-3-iodo-1-(3-methylsulfonylpropyl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.91962 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.92690 154.6
[M+Na]+ 370.90884 158.9
[M-H]- 346.91234 149.9
[M+NH4]+ 365.95344 168.5
[M+K]+ 386.88278 160.7
[M+H-H2O]+ 330.91688 145.8
[M+HCOO]- 392.91782 162.7
[M+CH3COO]- 406.93347 194.4
[M+Na-2H]- 368.89429 144.9
[M]+ 347.91907 158.3
[M]- 347.92017 158.3
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.