CID 376208

Nsc656746

Structural Information

Molecular Formula
C22H16Cl2O5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC(C2C3=CC=CC=C3C(=O)O2)C4=C(C=C(C=C4)Cl)Cl
InChI
InChI=1S/C22H16Cl2O5S/c1-13-6-9-15(10-7-13)30(26,27)29-21(18-11-8-14(23)12-19(18)24)20-16-4-2-3-5-17(16)22(25)28-20/h2-12,20-21H,1H3
InChIKey
SIEHHOUPNOKFPY-UHFFFAOYSA-N
Compound name
[(2,4-dichlorophenyl)-(3-oxo-1H-2-benzofuran-1-yl)methyl] 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.00955 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.01683 204.8
[M+Na]+ 484.99877 215.4
[M-H]- 461.00227 216.8
[M+NH4]+ 480.04337 216.9
[M+K]+ 500.97271 210.4
[M+H-H2O]+ 445.00681 199.2
[M+HCOO]- 507.00775 210.8
[M+CH3COO]- 521.02340 215.2
[M+Na-2H]- 482.98422 204.7
[M]+ 462.00900 215.0
[M]- 462.01010 215.0
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.