CID 64517

Adafenoxate

Structural Information

Molecular Formula
C20H26ClNO3
SMILES
C1C2CC3CC1CC(C2)(C3)NCCOC(=O)COC4=CC=C(C=C4)Cl
InChI
InChI=1S/C20H26ClNO3/c21-17-1-3-18(4-2-17)25-13-19(23)24-6-5-22-20-10-14-7-15(11-20)9-16(8-14)12-20/h1-4,14-16,22H,5-13H2
InChIKey
PLSMXIQMWYSHIV-UHFFFAOYSA-N
Compound name
2-(1-adamantylamino)ethyl 2-(4-chlorophenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

19
References

283
Patents

363.16013 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.16741 182.3
[M+Na]+ 386.14935 183.0
[M-H]- 362.15285 179.5
[M+NH4]+ 381.19395 201.8
[M+K]+ 402.12329 178.3
[M+H-H2O]+ 346.15739 174.7
[M+HCOO]- 408.15833 184.8
[M+CH3COO]- 422.17398 188.4
[M+Na-2H]- 384.13480 190.7
[M]+ 363.15958 186.5
[M]- 363.16068 186.5
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

No patent data available for this compound.