CID 46853755

Chembl1917584

Structural Information

Molecular Formula
C20H19ClO5S
SMILES
CCCS(=O)(=O)C1=CC(=C(C=C1)C)C#CC2=C(C=CC(=C2)Cl)OCC(=O)O
InChI
InChI=1S/C20H19ClO5S/c1-3-10-27(24,25)18-8-4-14(2)15(12-18)5-6-16-11-17(21)7-9-19(16)26-13-20(22)23/h4,7-9,11-12H,3,10,13H2,1-2H3,(H,22,23)
InChIKey
QFQUBMNSUVCILE-UHFFFAOYSA-N
Compound name
2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

406.06418 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.07146 199.3
[M+Na]+ 429.05340 210.3
[M-H]- 405.05690 203.6
[M+NH4]+ 424.09800 209.8
[M+K]+ 445.02734 202.8
[M+H-H2O]+ 389.06144 187.3
[M+HCOO]- 451.06238 204.9
[M+CH3COO]- 465.07803 220.2
[M+Na-2H]- 427.03885 196.9
[M]+ 406.06363 201.2
[M]- 406.06473 201.2
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

patents stripe