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]+ 302.97002 151.8
[M+Na]+ 324.95196 162.6
[M-H]- 300.95546 152.7
[M+NH4]+ 319.99656 168.5
[M+K]+ 340.92590 158.4
[M+H-H2O]+ 284.96000 145.1
[M+HCOO]- 346.96094 160.9
[M+CH3COO]- 360.97659 195.3
[M+Na-2H]- 322.93741 154.6
[M]+ 301.96219 155.0
[M]- 301.96329 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.