CID 5288544

4-(2-hydroxy-4-fluorophenylthio)-butylphosphonic acid

Structural Information

Molecular Formula
C10H12FO4PS
SMILES
C1=CC(=C(C=C1F)SCC/C=C/P(=O)(O)O)O
InChI
InChI=1S/C10H12FO4PS/c11-8-3-4-9(12)10(7-8)17-6-2-1-5-16(13,14)15/h1,3-5,7,12H,2,6H2,(H2,13,14,15)/b5-1+
InChIKey
UXOYJQMPYTYCMG-ORCRQEGFSA-N
Compound name
[(E)-4-(5-fluoro-2-hydroxyphenyl)sulfanylbut-1-enyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.0178 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.02508 157.7
[M+Na]+ 301.00702 164.9
[M-H]- 277.01052 154.9
[M+NH4]+ 296.05162 172.9
[M+K]+ 316.98096 159.9
[M+H-H2O]+ 261.01506 149.0
[M+HCOO]- 323.01600 176.1
[M+CH3COO]- 337.03165 188.7
[M+Na-2H]- 298.99247 156.5
[M]+ 278.01725 158.8
[M]- 278.01835 158.8
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.