CID 9567649

Chembl360442

Structural Information

Molecular Formula

C₁₇H₁₉ClN₄O

SMILES

CC1=C(C=CC=C1Cl)NC(=O)N/N=C/C2=CC=C(C=C2)N(C)C

InChI

InChI=1S/C17H19ClN4O/c1-12-15(18)5-4-6-16(12)20-17(23)21-19-11-13-7-9-14(10-8-13)22(2)3/h4-11H,1-3H3,(H2,20,21,23)/b19-11+

InChIKey

BUKBCXRYNBLTKZ-YBFXNURJSA-N

Compound name

1-(3-chloro-2-methylphenyl)-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 330.12473 Da
Monoisotopic Mass: 3.7
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]+	331.132006	180.4
[M+Na]+	353.113948	186.8
[M-H]-	329.117454	189.7
[M+NH4]+	348.158553	195.4
[M+K]+	369.087888	182.6
[M+H-H2O]+	313.121990	171.8
[M+HCOO]-	375.122931	204.8
[M+CH3COO]-	389.138581	223.4
[M+Na-2H]-	351.099396	183.8
[M]+	330.12418142	183.5
[M]-	330.12527858	183.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.