CID 594587

3,5-dimethyl-1h-pyrazole-4-sulfonyl chloride

Structural Information

Molecular Formula
C5H7ClN2O2S
SMILES
CC1=C(C(=NN1)C)S(=O)(=O)Cl
InChI
InChI=1S/C5H7ClN2O2S/c1-3-5(11(6,9)10)4(2)8-7-3/h1-2H3,(H,7,8)
InChIKey
NBGSZCQLPLYKJH-UHFFFAOYSA-N
Compound name
3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

99
Patents

193.99167 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.998946 136.5
[M+Na]+ 216.980888 148.6
[M-H]- 192.984394 137.6
[M+NH4]+ 212.025493 156.4
[M+K]+ 232.954828 144.4
[M+H-H2O]+ 176.988930 132.0
[M+HCOO]- 238.989871 148.3
[M+CH3COO]- 253.005521 174.8
[M+Na-2H]- 214.966336 139.0
[M]+ 193.99112142 140.2
[M]- 193.99221858 140.2
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