CID 154699925

2-[2,3-dichloro-4-(6-oxa-2-thiabicyclo[3.1.0]hex-3-ene-3-carbonyl)phenoxy]acetic acid

Structural Information

Molecular Formula
C13H8Cl2O5S
SMILES
C1=CC(=C(C(=C1C(=O)C2=CC3C(O3)S2)Cl)Cl)OCC(=O)O
InChI
InChI=1S/C13H8Cl2O5S/c14-10-5(12(18)8-3-7-13(20-7)21-8)1-2-6(11(10)15)19-4-9(16)17/h1-3,7,13H,4H2,(H,16,17)
InChIKey
RJEINYXLECHKSU-UHFFFAOYSA-N
Compound name
2-[2,3-dichloro-4-(6-oxa-2-thiabicyclo[3.1.0]hex-3-ene-3-carbonyl)phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.94696 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.95424 171.0
[M+Na]+ 368.93618 184.7
[M+NH4]+ 363.98078 179.1
[M+K]+ 384.91012 180.5
[M-H]- 344.93968 180.2
[M+Na-2H]- 366.92163 176.4
[M]+ 345.94641 177.5
[M]- 345.94751 177.5
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.