CID 43118921

3-acetyl-4-methylbenzene-1-sulfonyl chloride

Structural Information

Molecular Formula
C9H9ClO3S
SMILES
CC1=C(C=C(C=C1)S(=O)(=O)Cl)C(=O)C
InChI
InChI=1S/C9H9ClO3S/c1-6-3-4-8(14(10,12)13)5-9(6)7(2)11/h3-5H,1-2H3
InChIKey
QPMOWRGOMJSUQJ-UHFFFAOYSA-N
Compound name
3-acetyl-4-methylbenzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

231.9961 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.003376 142.3
[M+Na]+ 254.985318 152.9
[M-H]- 230.988824 147.2
[M+NH4]+ 250.029923 162.1
[M+K]+ 270.959258 148.9
[M+H-H2O]+ 214.993360 138.4
[M+HCOO]- 276.994301 155.7
[M+CH3COO]- 291.009951 186.0
[M+Na-2H]- 252.970766 145.3
[M]+ 231.99555142 148.2
[M]- 231.99664858 148.2
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