CID 73994648

4-(2,2-dimethylpropanoyl)benzene-1-sulfonyl chloride

Structural Information

Molecular Formula
C11H13ClO3S
SMILES
CC(C)(C)C(=O)C1=CC=C(C=C1)S(=O)(=O)Cl
InChI
InChI=1S/C11H13ClO3S/c1-11(2,3)10(13)8-4-6-9(7-5-8)16(12,14)15/h4-7H,1-3H3
InChIKey
GERAQQCBZHYOHY-UHFFFAOYSA-N
Compound name
4-(2,2-dimethylpropanoyl)benzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

260.0274 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.03468 152.2
[M+Na]+ 283.01662 161.6
[M-H]- 259.02012 156.8
[M+NH4]+ 278.06122 170.7
[M+K]+ 298.99056 157.5
[M+H-H2O]+ 243.02466 148.2
[M+HCOO]- 305.02560 163.6
[M+CH3COO]- 319.04125 190.5
[M+Na-2H]- 281.00207 155.9
[M]+ 260.02685 157.9
[M]- 260.02795 157.9
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

patents stripe