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]+ 247.019026 147.0
[M+Na]+ 269.000968 156.0
[M-H]- 245.004474 151.4
[M+NH4]+ 264.045573 165.8
[M+K]+ 284.974908 152.2
[M+H-H2O]+ 229.009010 142.8
[M+HCOO]- 291.009951 159.1
[M+CH3COO]- 305.025601 188.6
[M+Na-2H]- 266.986416 149.2
[M]+ 246.01120142 152.3
[M]- 246.01229858 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.