CID 123885

(3-((1-(3,4-dichlorophenyl)ethyl)amino)-2-hydroxypropyl)(p-benzyl)-phosphinic acid

Structural Information

Molecular Formula
C18H22Cl2NO3P
SMILES
CC(C1=CC(=C(C=C1)Cl)Cl)NCC(CP(=O)(CC2=CC=CC=C2)O)O
InChI
InChI=1S/C18H22Cl2NO3P/c1-13(15-7-8-17(19)18(20)9-15)21-10-16(22)12-25(23,24)11-14-5-3-2-4-6-14/h2-9,13,16,21-22H,10-12H2,1H3,(H,23,24)
InChIKey
ZODSPDOOCZZEIM-UHFFFAOYSA-N
Compound name
benzyl-[3-[1-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

240
References

84
Patents

401.07144 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.07872 189.8
[M+Na]+ 424.06066 195.4
[M-H]- 400.06416 192.1
[M+NH4]+ 419.10526 201.1
[M+K]+ 440.03460 188.6
[M+H-H2O]+ 384.06870 181.9
[M+HCOO]- 446.06964 203.8
[M+CH3COO]- 460.08529 218.5
[M+Na-2H]- 422.04611 187.8
[M]+ 401.07089 193.5
[M]- 401.07199 193.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe