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
2
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]+ 346.954236 159.8
[M+Na]+ 368.936178 171.3
[M-H]- 344.939684 167.7
[M+NH4]+ 363.980783 171.5
[M+K]+ 384.910118 166.5
[M+H-H2O]+ 328.944220 156.8
[M+HCOO]- 390.945161 166.6
[M+CH3COO]- 404.960811 206.1
[M+Na-2H]- 366.921626 160.2
[M]+ 345.94641142 171.9
[M]- 345.94750858 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.