CID 137952164

5-chloro-3-(chloromethyl)-1-methyl-1h-pyrazole-4-sulfonyl chloride

Structural Information

Molecular Formula
C5H5Cl3N2O2S
SMILES
CN1C(=C(C(=N1)CCl)S(=O)(=O)Cl)Cl
InChI
InChI=1S/C5H5Cl3N2O2S/c1-10-5(7)4(13(8,11)12)3(2-6)9-10/h2H2,1H3
InChIKey
XZKABZNMYIIJDE-UHFFFAOYSA-N
Compound name
5-chloro-3-(chloromethyl)-1-methylpyrazole-4-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.91373 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.92101 148.7
[M+Na]+ 284.90295 161.3
[M-H]- 260.90645 149.8
[M+NH4]+ 279.94755 166.8
[M+K]+ 300.87689 156.3
[M+H-H2O]+ 244.91099 144.8
[M+HCOO]- 306.91193 151.2
[M+CH3COO]- 320.92758 188.8
[M+Na-2H]- 282.88840 149.1
[M]+ 261.91318 154.5
[M]- 261.91428 154.5
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.