CID 118534026

Methyl 2,4-dichloro-3-[(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)oxy]benzoate

Structural Information

Molecular Formula
C12H5Cl2F9O5S
SMILES
COC(=O)C1=C(C(=C(C=C1)Cl)OS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)Cl
InChI
InChI=1S/C12H5Cl2F9O5S/c1-27-8(24)4-2-3-5(13)7(6(4)14)28-29(25,26)12(22,23)10(17,18)9(15,16)11(19,20)21/h2-3H,1H3
InChIKey
ZQIQNJHMQQDDOD-UHFFFAOYSA-N
Compound name
methyl 2,4-dichloro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

501.9091 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.91638 181.0
[M+Na]+ 524.89832 191.9
[M-H]- 500.90182 174.9
[M+NH4]+ 519.94292 189.9
[M+K]+ 540.87226 186.4
[M+H-H2O]+ 484.90636 170.6
[M+HCOO]- 546.90730 174.8
[M+CH3COO]- 560.92295 229.0
[M+Na-2H]- 522.88377 183.6
[M]+ 501.90855 178.8
[M]- 501.90965 178.8
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