CID 58420480

3-methyl-5-(trifluoromethyl)benzene-1-sulfonyl chloride

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

257.9729 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.98018 142.9
[M+Na]+ 280.96212 154.6
[M-H]- 256.96562 143.9
[M+NH4]+ 276.00672 161.7
[M+K]+ 296.93606 149.5
[M+H-H2O]+ 240.97016 136.6
[M+HCOO]- 302.97110 152.6
[M+CH3COO]- 316.98675 189.0
[M+Na-2H]- 278.94757 146.6
[M]+ 257.97235 144.2
[M]- 257.97345 144.3
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