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]+ 233.00338 143.5
[M+Na]+ 254.98532 153.3
[M-H]- 230.98882 148.0
[M+NH4]+ 250.02992 162.9
[M+K]+ 270.95926 149.1
[M+H-H2O]+ 214.99336 139.3
[M+HCOO]- 276.99430 156.9
[M+CH3COO]- 291.00995 184.8
[M+Na-2H]- 252.97077 147.1
[M]+ 231.99555 149.0
[M]- 231.99665 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.