CID 57501499

Pentedrone

Structural Information

Molecular Formula
C12H17NO
SMILES
CCCC(C(=O)C1=CC=CC=C1)NC
InChI
InChI=1S/C12H17NO/c1-3-7-11(13-2)12(14)10-8-5-4-6-9-10/h4-6,8-9,11,13H,3,7H2,1-2H3
InChIKey
WLIWIUNEJRETFX-UHFFFAOYSA-N
Compound name
2-(methylamino)-1-phenylpentan-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

22
References

34
Patents

191.13101 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.13829 144.9
[M+Na]+ 214.12023 149.9
[M-H]- 190.12373 148.0
[M+NH4]+ 209.16483 163.9
[M+K]+ 230.09417 148.0
[M+H-H2O]+ 174.12827 138.4
[M+HCOO]- 236.12921 167.9
[M+CH3COO]- 250.14486 188.1
[M+Na-2H]- 212.10568 149.2
[M]+ 191.13046 144.6
[M]- 191.13156 144.6
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