CID 43531757

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

Structural Information

Molecular Formula
C12H13ClN2O2S
SMILES
CC1=C(C(=NN1CC2=CC=CC=C2)C)S(=O)(=O)Cl
InChI
InChI=1S/C12H13ClN2O2S/c1-9-12(18(13,16)17)10(2)15(14-9)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
InChIKey
RAPGSKRVLRMHSN-UHFFFAOYSA-N
Compound name
1-benzyl-3,5-dimethylpyrazole-4-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.03864 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.04592 161.8
[M+Na]+ 307.02786 173.8
[M-H]- 283.03136 167.3
[M+NH4]+ 302.07246 178.8
[M+K]+ 323.00180 168.2
[M+H-H2O]+ 267.03590 155.3
[M+HCOO]- 329.03684 174.5
[M+CH3COO]- 343.05249 195.0
[M+Na-2H]- 305.01331 163.1
[M]+ 284.03809 168.1
[M]- 284.03919 168.1
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.