CID 54595921

4-(2-methylpropanoyl)benzene-1-sulfonyl chloride

Structural Information

Molecular Formula
C10H11ClO3S
SMILES
CC(C)C(=O)C1=CC=C(C=C1)S(=O)(=O)Cl
InChI
InChI=1S/C10H11ClO3S/c1-7(2)10(12)8-3-5-9(6-4-8)15(11,13)14/h3-7H,1-2H3
InChIKey
CAXSPUMETNZQOB-UHFFFAOYSA-N
Compound name
4-(2-methylpropanoyl)benzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.01175 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.01903 147.0
[M+Na]+ 269.00097 156.0
[M-H]- 245.00447 151.4
[M+NH4]+ 264.04557 165.8
[M+K]+ 284.97491 152.2
[M+H-H2O]+ 229.00901 142.8
[M+HCOO]- 291.00995 159.1
[M+CH3COO]- 305.02560 188.6
[M+Na-2H]- 266.98642 149.2
[M]+ 246.01120 152.3
[M]- 246.01230 152.3
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.