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
2
Annotation Hits

19
References

301
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 181.0
[M+Na]+ 386.14935 191.0
[M+NH4]+ 381.19395 192.9
[M+K]+ 402.12329 180.1
[M-H]- 362.15285 181.2
[M+Na-2H]- 384.13480 179.9
[M]+ 363.15958 182.8
[M]- 363.16068 182.8
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