CID 84797178

3-hydroxy-2,4,6-trimethylbenzene-1-sulfonyl chloride

Structural Information

Molecular Formula
C9H11ClO3S
SMILES
CC1=CC(=C(C(=C1O)C)S(=O)(=O)Cl)C
InChI
InChI=1S/C9H11ClO3S/c1-5-4-6(2)9(14(10,12)13)7(3)8(5)11/h4,11H,1-3H3
InChIKey
YUXRKRPLRBWPDQ-UHFFFAOYSA-N
Compound name
3-hydroxy-2,4,6-trimethylbenzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.01175 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.019026 142.7
[M+Na]+ 257.000968 154.5
[M-H]- 233.004474 146.7
[M+NH4]+ 252.045573 162.3
[M+K]+ 272.974908 149.8
[M+H-H2O]+ 217.009010 139.3
[M+HCOO]- 279.009951 155.3
[M+CH3COO]- 293.025601 185.9
[M+Na-2H]- 254.986416 145.1
[M]+ 234.01120142 148.7
[M]- 234.01229858 148.7
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

No patent data available for this compound.