CID 5277473

Chembl196631

Structural Information

Molecular Formula
C9H11F3O7P2
SMILES
C1=CC(=CC(=C1)C(F)(F)F)CC(O)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C9H11F3O7P2/c10-9(11,12)7-3-1-2-6(4-7)5-8(13,20(14,15)16)21(17,18)19/h1-4,13H,5H2,(H2,14,15,16)(H2,17,18,19)
InChIKey
XIHGOIDVGIFUKZ-UHFFFAOYSA-N
Compound name
[1-hydroxy-1-phosphono-2-[3-(trifluoromethyl)phenyl]ethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

349.99323 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.00051 177.2
[M+Na]+ 372.98245 182.9
[M-H]- 348.98595 168.3
[M+NH4]+ 368.02705 187.2
[M+K]+ 388.95639 180.7
[M+H-H2O]+ 332.99049 165.9
[M+HCOO]- 394.99143 196.0
[M+CH3COO]- 409.00708 197.5
[M+Na-2H]- 370.96790 180.3
[M]+ 349.99268 172.7
[M]- 349.99378 172.7
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