CID 154699897

Ns00117621

Structural Information

Molecular Formula
C13H8Cl2O5S
SMILES
C1=CS(=O)C(=C1)C(=O)C2=C(C(=C(C=C2)OCC(=O)O)Cl)Cl
InChI
InChI=1S/C13H8Cl2O5S/c14-11-7(13(18)9-2-1-5-21(9)19)3-4-8(12(11)15)20-6-10(16)17/h1-5H,6H2,(H,16,17)
InChIKey
QEVMJPARVMJGMC-UHFFFAOYSA-N
Compound name
2-[2,3-dichloro-4-(1-oxothiophene-2-carbonyl)phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.94696 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.95424 168.5
[M+Na]+ 368.93618 179.2
[M-H]- 344.93968 175.1
[M+NH4]+ 363.98078 185.1
[M+K]+ 384.91012 173.6
[M+H-H2O]+ 328.94422 164.9
[M+HCOO]- 390.94516 177.5
[M+CH3COO]- 404.96081 202.6
[M+Na-2H]- 366.92163 166.1
[M]+ 345.94641 177.2
[M]- 345.94751 177.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.