CID 11980063

Urea, 1-(m-fluorophenyl)-3-(1-methyl-2-pyrrolidinylidene)-, hydrate (8:3)

Structural Information

Molecular Formula

C₁₂H₁₄FN₃O

SMILES

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

InChI

InChI=1S/C12H14FN3O/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

NZXIWVYOGLYGKD-RVDMUPIBSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 235.11209 Da
Monoisotopic Mass: 1.3
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]+	236.119366	151.4
[M+Na]+	258.101308	157.8
[M-H]-	234.104814	156.8
[M+NH4]+	253.145913	169.6
[M+K]+	274.075248	155.0
[M+H-H2O]+	218.109350	142.3
[M+HCOO]-	280.110291	175.2
[M+CH3COO]-	294.125941	195.7
[M+Na-2H]-	256.086756	154.2
[M]+	235.11154142	147.5
[M]-	235.11263858	147.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.