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 142.3
[M+Na]+ 254.98532 152.9
[M-H]- 230.98882 147.2
[M+NH4]+ 250.02992 162.1
[M+K]+ 270.95926 148.9
[M+H-H2O]+ 214.99336 138.4
[M+HCOO]- 276.99430 155.7
[M+CH3COO]- 291.00995 186.0
[M+Na-2H]- 252.97077 145.3
[M]+ 231.99555 148.2
[M]- 231.99665 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