CID 210627

Poli 140

Structural Information

Molecular Formula

C₂₀H₂₇N₃O₃

SMILES

CCN(CC)CCOC(=O)C(C1=NN(C2=C1CCC2)C3=CC=CC=C3)O

InChI

InChI=1S/C20H27N3O3/c1-3-22(4-2)13-14-26-20(25)19(24)18-16-11-8-12-17(16)23(21-18)15-9-6-5-7-10-15/h5-7,9-10,19,24H,3-4,8,11-14H2,1-2H3

InChIKey

JERMFEFWRWKWRH-UHFFFAOYSA-N

Compound name

2-(diethylamino)ethyl 2-hydroxy-2-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 357.20523 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	358.212506	187.9
[M+Na]+	380.194448	191.6
[M-H]-	356.197954	192.5
[M+NH4]+	375.239053	201.7
[M+K]+	396.168388	189.1
[M+H-H2O]+	340.202490	178.9
[M+HCOO]-	402.203431	206.3
[M+CH3COO]-	416.219081	217.5
[M+Na-2H]-	378.179896	185.4
[M]+	357.20468142	190.7
[M]-	357.20577858	190.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.