CID 374890

Nsc653431

Structural Information

Molecular Formula
C16H14Cl2O6S
SMILES
COC1=C(C=C(C=C1)Cl)C(=O)C2=C(C(=CC(=C2)Cl)S(=O)(=O)OC)OC
InChI
InChI=1S/C16H14Cl2O6S/c1-22-13-5-4-9(17)6-11(13)15(19)12-7-10(18)8-14(16(12)23-2)25(20,21)24-3/h4-8H,1-3H3
InChIKey
FMYMSPJKLXITSJ-UHFFFAOYSA-N
Compound name
methyl 5-chloro-3-(5-chloro-2-methoxybenzoyl)-2-methoxybenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.9888 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.99608 180.1
[M+Na]+ 426.97802 190.9
[M-H]- 402.98152 188.0
[M+NH4]+ 422.02262 193.5
[M+K]+ 442.95196 186.5
[M+H-H2O]+ 386.98606 175.0
[M+HCOO]- 448.98700 188.6
[M+CH3COO]- 463.00265 216.8
[M+Na-2H]- 424.96347 180.9
[M]+ 403.98825 192.8
[M]- 403.98935 192.8
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

No patent data available for this compound.