CID 112756356

Methyl 4-(chlorosulfonyl)-2-(trifluoromethyl)benzoate

Structural Information

Molecular Formula
C9H6ClF3O4S
SMILES
COC(=O)C1=C(C=C(C=C1)S(=O)(=O)Cl)C(F)(F)F
InChI
InChI=1S/C9H6ClF3O4S/c1-17-8(14)6-3-2-5(18(10,15)16)4-7(6)9(11,12)13/h2-4H,1H3
InChIKey
JPVLHTVCOMVKMM-UHFFFAOYSA-N
Compound name
methyl 4-chlorosulfonyl-2-(trifluoromethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.96274 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.970016 151.8
[M+Na]+ 324.951958 162.6
[M-H]- 300.955464 152.7
[M+NH4]+ 319.996563 168.5
[M+K]+ 340.925898 158.4
[M+H-H2O]+ 284.960000 145.1
[M+HCOO]- 346.960941 160.9
[M+CH3COO]- 360.976591 195.3
[M+Na-2H]- 322.937406 154.6
[M]+ 301.96219142 155.0
[M]- 301.96328858 155.0
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.