CID 9554222

50529-32-3

Structural Information

Molecular Formula

C₁₃H₁₆ClN₃O

SMILES

CCN\1CCC/C1=N\C(=O)NC2=CC(=CC=C2)Cl

InChI

InChI=1S/C13H16ClN3O/c1-2-17-8-4-7-12(17)16-13(18)15-11-6-3-5-10(14)9-11/h3,5-6,9H,2,4,7-8H2,1H3,(H,15,18)/b16-12+

InChIKey

HHLZNCAJWUTDFB-FOWTUZBSSA-N

Compound name

(3E)-1-(3-chlorophenyl)-3-(1-ethylpyrrolidin-2-ylidene)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 265.09818 Da
Monoisotopic Mass: 2.2
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]+	266.105456	162.1
[M+Na]+	288.087398	168.8
[M-H]-	264.090904	168.4
[M+NH4]+	283.132003	180.0
[M+K]+	304.061338	164.3
[M+H-H2O]+	248.095440	154.3
[M+HCOO]-	310.096381	182.0
[M+CH3COO]-	324.112031	199.8
[M+Na-2H]-	286.072846	164.2
[M]+	265.09763142	161.7
[M]-	265.09872858	161.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.