CID 56589600

4-chloro-fppep-acetic acid

Structural Information

Molecular Formula
C19H16ClFO5S
SMILES
CCCS(=O)(=O)C1=CC(=C(C=C1)F)C#CC2=C(C=CC(=C2)Cl)OCC(=O)O
InChI
InChI=1S/C19H16ClFO5S/c1-2-9-27(24,25)16-6-7-17(21)13(11-16)3-4-14-10-15(20)5-8-18(14)26-12-19(22)23/h5-8,10-11H,2,9,12H2,1H3,(H,22,23)
InChIKey
FLVRGQWJTKWGBU-UHFFFAOYSA-N
Compound name
2-[4-chloro-2-[2-(2-fluoro-5-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

410.0391 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.04638 195.8
[M+Na]+ 433.02832 207.1
[M-H]- 409.03182 198.9
[M+NH4]+ 428.07292 206.1
[M+K]+ 449.00226 199.5
[M+H-H2O]+ 393.03636 183.1
[M+HCOO]- 455.03730 200.9
[M+CH3COO]- 469.05295 219.9
[M+Na-2H]- 431.01377 193.5
[M]+ 410.03855 196.5
[M]- 410.03965 196.5
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

patents stripe