CID 43323394

2,6-dichloro-3-(2-methoxyethanesulfonyl)benzoic acid

Structural Information

Molecular Formula
C10H10Cl2O5S
SMILES
COCCS(=O)(=O)C1=C(C(=C(C=C1)Cl)C(=O)O)Cl
InChI
InChI=1S/C10H10Cl2O5S/c1-17-4-5-18(15,16)7-3-2-6(11)8(9(7)12)10(13)14/h2-3H,4-5H2,1H3,(H,13,14)
InChIKey
PAIVEXNICBEYFN-UHFFFAOYSA-N
Compound name
2,6-dichloro-3-(2-methoxyethylsulfonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.9626 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.96988 156.5
[M+Na]+ 334.95182 166.7
[M-H]- 310.95532 159.7
[M+NH4]+ 329.99642 172.8
[M+K]+ 350.92576 161.7
[M+H-H2O]+ 294.95986 153.6
[M+HCOO]- 356.96080 163.7
[M+CH3COO]- 370.97645 196.4
[M+Na-2H]- 332.93727 158.1
[M]+ 311.96205 165.1
[M]- 311.96315 165.1
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.