CID 9882

Profadol

Structural Information

Molecular Formula
C14H21NO
SMILES
CCCC1(CCN(C1)C)C2=CC(=CC=C2)O
InChI
InChI=1S/C14H21NO/c1-3-7-14(8-9-15(2)11-14)12-5-4-6-13(16)10-12/h4-6,10,16H,3,7-9,11H2,1-2H3
InChIKey
VFUGCQKESINERB-UHFFFAOYSA-N
Compound name
3-(1-methyl-3-propylpyrrolidin-3-yl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2016
Patents

219.16231 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.16959 151.7
[M+Na]+ 242.15153 158.6
[M-H]- 218.15503 155.6
[M+NH4]+ 237.19613 172.1
[M+K]+ 258.12547 155.0
[M+H-H2O]+ 202.15957 145.1
[M+HCOO]- 264.16051 171.5
[M+CH3COO]- 278.17616 186.4
[M+Na-2H]- 240.13698 154.5
[M]+ 219.16176 149.8
[M]- 219.16286 149.8
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