CID 1641

Phaclofen

Structural Information

Molecular Formula
C9H13ClNO3P
SMILES
C1=CC(=CC=C1C(CN)CP(=O)(O)O)Cl
InChI
InChI=1S/C9H13ClNO3P/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H2,12,13,14)
InChIKey
VSGNGLJPOGUDON-UHFFFAOYSA-N
Compound name
[3-amino-2-(4-chlorophenyl)propyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

338
References

439
Patents

249.03217 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.03945 153.6
[M+Na]+ 272.02139 160.7
[M-H]- 248.02489 153.1
[M+NH4]+ 267.06599 170.4
[M+K]+ 287.99533 156.4
[M+H-H2O]+ 232.02943 147.0
[M+HCOO]- 294.03037 174.4
[M+CH3COO]- 308.04602 189.0
[M+Na-2H]- 270.00684 154.7
[M]+ 249.03162 154.2
[M]- 249.03272 154.2
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