CID 9554223

50529-36-7

Structural Information

Molecular Formula

C₁₃H₁₆ClN₃O

SMILES

CC1CC/C(=N\C(=O)NC2=CC(=CC=C2)Cl)/N1C

InChI

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

InChIKey

FGRVKUUZWATAPG-FOWTUZBSSA-N

Compound name

(3E)-1-(3-chlorophenyl)-3-(1,5-dimethylpyrrolidin-2-ylidene)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 265.09818 Da
Monoisotopic Mass: 2.3
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	162.3
[M+Na]+	288.087398	169.8
[M-H]-	264.090904	168.9
[M+NH4]+	283.132003	180.5
[M+K]+	304.061338	165.3
[M+H-H2O]+	248.095440	154.8
[M+HCOO]-	310.096381	182.1
[M+CH3COO]-	324.112031	201.0
[M+Na-2H]-	286.072846	163.6
[M]+	265.09763142	162.2
[M]-	265.09872858	162.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.