CID 9570551

36040-25-2

Structural Information

Molecular Formula

C₁₆H₁₂ClN₃O

SMILES

CNC(=O)/N=C/1\C2=C(C=CC3=C1C=C(C=C3)Cl)N=CC=C2

InChI

InChI=1S/C16H12ClN3O/c1-18-16(21)20-15-12-3-2-8-19-14(12)7-5-10-4-6-11(17)9-13(10)15/h2-9H,1H3,(H,18,21)/b20-15+

InChIKey

UIPPEGHWCOFPDX-HMMYKYKNSA-N

Compound name

(1Z)-1-(14-chloro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene)-3-methylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 297.0669 Da
Monoisotopic Mass: 3.3
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]+	298.074176	165.3
[M+Na]+	320.056118	176.1
[M-H]-	296.059624	172.6
[M+NH4]+	315.100723	182.2
[M+K]+	336.030058	175.0
[M+H-H2O]+	280.064160	158.6
[M+HCOO]-	342.065101	185.7
[M+CH3COO]-	356.080751	177.8
[M+Na-2H]-	318.041566	174.2
[M]+	297.06635142	167.2
[M]-	297.06744858	167.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.