CID 5748654

Carbantel

Structural Information

Molecular Formula

C₁₂H₁₆ClN₃O

SMILES

CCCC/C(=N/C(=O)NC1=CC=C(C=C1)Cl)/N

InChI

InChI=1S/C12H16ClN3O/c1-2-3-4-11(14)16-12(17)15-10-7-5-9(13)6-8-10/h5-8H,2-4H2,1H3,(H3,14,15,16,17)

InChIKey

OTUXXGKHASJXNK-UHFFFAOYSA-N

Compound name

(1Z)-1-(1-aminopentylidene)-3-(4-chlorophenyl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
Patents: 253.09819 Da
Monoisotopic Mass: 3.1
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]+	254.105466	159.6
[M+Na]+	276.087408	165.6
[M-H]-	252.090914	163.8
[M+NH4]+	271.132013	177.2
[M+K]+	292.061348	161.7
[M+H-H2O]+	236.095450	153.2
[M+HCOO]-	298.096391	181.3
[M+CH3COO]-	312.112041	202.1
[M+Na-2H]-	274.072856	162.6
[M]+	253.09764142	160.3
[M]-	253.09873858	160.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.