CID 374893

Nsc653433

Structural Information

Molecular Formula
C15H12Cl2O6S
SMILES
COC1=C(C=C(C=C1)Cl)C(=O)C2=C(C(=CC(=C2)Cl)S(=O)(=O)O)OC
InChI
InChI=1S/C15H12Cl2O6S/c1-22-12-4-3-8(16)5-10(12)14(18)11-6-9(17)7-13(15(11)23-2)24(19,20)21/h3-7H,1-2H3,(H,19,20,21)
InChIKey
ZDMYBSBTTCARIS-UHFFFAOYSA-N
Compound name
5-chloro-3-(5-chloro-2-methoxybenzoyl)-2-methoxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.97318 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.98046 175.5
[M+Na]+ 412.96240 186.3
[M-H]- 388.96590 182.1
[M+NH4]+ 408.00700 188.7
[M+K]+ 428.93634 181.2
[M+H-H2O]+ 372.97044 171.0
[M+HCOO]- 434.97138 182.8
[M+CH3COO]- 448.98703 211.7
[M+Na-2H]- 410.94785 176.4
[M]+ 389.97263 186.1
[M]- 389.97373 186.1
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.