CID 129961195

2-methyl-3-(trifluoromethoxy)benzene-1-sulfonyl chloride

Structural Information

Molecular Formula
C8H6ClF3O3S
SMILES
CC1=C(C=CC=C1S(=O)(=O)Cl)OC(F)(F)F
InChI
InChI=1S/C8H6ClF3O3S/c1-5-6(15-8(10,11)12)3-2-4-7(5)16(9,13)14/h2-4H,1H3
InChIKey
LRKBHARPECWGNT-UHFFFAOYSA-N
Compound name
2-methyl-3-(trifluoromethoxy)benzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.96783 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.975106 146.2
[M+Na]+ 296.957048 157.7
[M-H]- 272.960554 147.2
[M+NH4]+ 292.001653 164.3
[M+K]+ 312.930988 153.2
[M+H-H2O]+ 256.965090 139.7
[M+HCOO]- 318.966031 156.2
[M+CH3COO]- 332.981681 191.0
[M+Na-2H]- 294.942496 150.2
[M]+ 273.96728142 149.0
[M]- 273.96837858 149.0
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.