CID 130779481

1807199-55-8

Structural Information

Molecular Formula
C9H8ClNO2S
SMILES
CC1=CC(=CC(=C1S(=O)(=O)Cl)C)C#N
InChI
InChI=1S/C9H8ClNO2S/c1-6-3-8(5-11)4-7(2)9(6)14(10,12)13/h3-4H,1-2H3
InChIKey
PIDAOGJNDDULOA-UHFFFAOYSA-N
Compound name
4-cyano-2,6-dimethylbenzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.99643 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.00371 151.5
[M+Na]+ 251.98565 165.0
[M-H]- 227.98915 156.8
[M+NH4]+ 247.03025 170.0
[M+K]+ 267.95959 160.5
[M+H-H2O]+ 211.99369 141.3
[M+HCOO]- 273.99463 162.7
[M+CH3COO]- 288.01028 198.0
[M+Na-2H]- 249.97110 154.1
[M]+ 228.99588 152.0
[M]- 228.99698 152.0
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.