CID 65816449

491850-53-4

Structural Information

Molecular Formula
C8H6ClF3O2S
SMILES
CC1=C(C=C(C=C1)C(F)(F)F)S(=O)(=O)Cl
InChI
InChI=1S/C8H6ClF3O2S/c1-5-2-3-6(8(10,11)12)4-7(5)15(9,13)14/h2-4H,1H3
InChIKey
XYPIRHQSGNNMOP-UHFFFAOYSA-N
Compound name
2-methyl-5-(trifluoromethyl)benzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

257.9729 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.980176 142.9
[M+Na]+ 280.962118 154.6
[M-H]- 256.965624 143.9
[M+NH4]+ 276.006723 161.7
[M+K]+ 296.936058 149.5
[M+H-H2O]+ 240.970160 136.6
[M+HCOO]- 302.971101 152.6
[M+CH3COO]- 316.986751 189.0
[M+Na-2H]- 278.947566 146.6
[M]+ 257.97235142 144.2
[M]- 257.97344858 144.2
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