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

105
Patents

193.99167 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.99895 136.5
[M+Na]+ 216.98089 148.6
[M-H]- 192.98439 137.6
[M+NH4]+ 212.02549 156.4
[M+K]+ 232.95483 144.4
[M+H-H2O]+ 176.98893 132.0
[M+HCOO]- 238.98987 148.3
[M+CH3COO]- 253.00552 174.8
[M+Na-2H]- 214.96634 139.0
[M]+ 193.99112 140.2
[M]- 193.99222 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