CID 9554216

50528-92-2

Structural Information

Molecular Formula

C₁₂H₁₄ClN₃O

SMILES

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

InChI

InChI=1S/C12H14ClN3O/c1-16-7-3-6-11(16)15-12(17)14-10-5-2-4-9(13)8-10/h2,4-5,8H,3,6-7H2,1H3,(H,14,17)/b15-11+

InChIKey

SINSISHOQIDCEP-RVDMUPIBSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 251.08253 Da
Monoisotopic Mass: 1.9
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]+	252.089806	157.6
[M+Na]+	274.071748	164.6
[M-H]-	250.075254	164.0
[M+NH4]+	269.116353	176.0
[M+K]+	290.045688	160.4
[M+H-H2O]+	234.079790	149.9
[M+HCOO]-	296.080731	177.7
[M+CH3COO]-	310.096381	196.8
[M+Na-2H]-	272.057196	160.2
[M]+	251.08198142	156.8
[M]-	251.08307858	156.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.