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
2
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]+ 346.954236 168.5
[M+Na]+ 368.936178 179.2
[M-H]- 344.939684 175.1
[M+NH4]+ 363.980783 185.1
[M+K]+ 384.910118 173.6
[M+H-H2O]+ 328.944220 164.9
[M+HCOO]- 390.945161 177.5
[M+CH3COO]- 404.960811 202.6
[M+Na-2H]- 366.921626 166.1
[M]+ 345.94641142 177.2
[M]- 345.94750858 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.