CID 17389860

4-ethoxy-3-methylbenzenesulfonyl chloride

Structural Information

Molecular Formula
C9H11ClO3S
SMILES
CCOC1=C(C=C(C=C1)S(=O)(=O)Cl)C
InChI
InChI=1S/C9H11ClO3S/c1-3-13-9-5-4-8(6-7(9)2)14(10,11)12/h4-6H,3H2,1-2H3
InChIKey
JRNNYBPPOSWFCO-UHFFFAOYSA-N
Compound name
4-ethoxy-3-methylbenzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

234.01175 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.019026 144.2
[M+Na]+ 257.000968 154.9
[M-H]- 233.004474 149.0
[M+NH4]+ 252.045573 164.1
[M+K]+ 272.974908 150.9
[M+H-H2O]+ 217.009010 140.1
[M+HCOO]- 279.009951 158.5
[M+CH3COO]- 293.025601 186.0
[M+Na-2H]- 254.986416 148.2
[M]+ 234.01120142 151.4
[M]- 234.01229858 151.4
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