CID 43628901

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

301.96274 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.97002 162.7
[M+Na]+ 324.95196 170.7
[M+NH4]+ 319.99656 166.7
[M+K]+ 340.92590 165.7
[M-H]- 300.95546 157.5
[M+Na-2H]- 322.93741 164.7
[M]+ 301.96219 162.7
[M]- 301.96329 162.7
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