CID 43118903

3-propanoylbenzene-1-sulfonyl chloride

Structural Information

Molecular Formula
C9H9ClO3S
SMILES
CCC(=O)C1=CC(=CC=C1)S(=O)(=O)Cl
InChI
InChI=1S/C9H9ClO3S/c1-2-9(11)7-4-3-5-8(6-7)14(10,12)13/h3-6H,2H2,1H3
InChIKey
VVGMPCDOSJNYLL-UHFFFAOYSA-N
Compound name
3-propanoylbenzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.9961 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.003376 143.5
[M+Na]+ 254.985318 153.3
[M-H]- 230.988824 148.0
[M+NH4]+ 250.029923 162.9
[M+K]+ 270.959258 149.1
[M+H-H2O]+ 214.993360 139.3
[M+HCOO]- 276.994301 156.9
[M+CH3COO]- 291.009951 184.8
[M+Na-2H]- 252.970766 147.1
[M]+ 231.99555142 149.0
[M]- 231.99664858 149.0
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.