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 159.8
[M+Na]+ 368.93618 171.3
[M-H]- 344.93968 167.7
[M+NH4]+ 363.98078 171.5
[M+K]+ 384.91012 166.5
[M+H-H2O]+ 328.94422 156.8
[M+HCOO]- 390.94516 166.6
[M+CH3COO]- 404.96081 206.1
[M+Na-2H]- 366.92163 160.2
[M]+ 345.94641 171.9
[M]- 345.94751 171.9
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.