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

6
Patents

231.9961 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.00338 147.4
[M+Na]+ 254.98532 160.3
[M+NH4]+ 250.02992 155.3
[M+K]+ 270.95926 152.9
[M-H]- 230.98882 148.0
[M+Na-2H]- 252.97077 152.7
[M]+ 231.99555 150.2
[M]- 231.99665 150.2
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