CID 60937

Tiludronic acid

Structural Information

Molecular Formula
C7H9ClO6P2S
SMILES
C1=CC(=CC=C1SC(P(=O)(O)O)P(=O)(O)O)Cl
InChI
InChI=1S/C7H9ClO6P2S/c8-5-1-3-6(4-2-5)17-7(15(9,10)11)16(12,13)14/h1-4,7H,(H2,9,10,11)(H2,12,13,14)
InChIKey
DKJJVAGXPKPDRL-UHFFFAOYSA-N
Compound name
[(4-chlorophenyl)sulfanyl-phosphonomethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

168
References

23424
Patents

317.92838 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.93566 157.1
[M+Na]+ 340.91760 163.6
[M-H]- 316.92110 154.0
[M+NH4]+ 335.96220 170.9
[M+K]+ 356.89154 159.7
[M+H-H2O]+ 300.92564 148.9
[M+HCOO]- 362.92658 175.2
[M+CH3COO]- 376.94223 191.0
[M+Na-2H]- 338.90305 157.0
[M]+ 317.92783 160.6
[M]- 317.92893 160.6
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