CID 9571581

159016-24-7

Structural Information

Molecular Formula

C₁₃H₁₈ClN₃O₂

SMILES

CC(C)(C)OC(=O)N/N=C(/CC1=CC=C(C=C1)Cl)\N

InChI

InChI=1S/C13H18ClN3O2/c1-13(2,3)19-12(18)17-16-11(15)8-9-4-6-10(14)7-5-9/h4-7H,8H2,1-3H3,(H2,15,16)(H,17,18)

InChIKey

LNCQFLSZOPKRQA-UHFFFAOYSA-N

Compound name

tert-butyl N-[(Z)-[1-amino-2-(4-chlorophenyl)ethylidene]amino]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 283.10876 Da
Monoisotopic Mass: 2.5
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]+	284.116036	166.8
[M+Na]+	306.097978	172.7
[M-H]-	282.101484	171.2
[M+NH4]+	301.142583	183.2
[M+K]+	322.071918	169.7
[M+H-H2O]+	266.106020	160.6
[M+HCOO]-	328.106961	186.8
[M+CH3COO]-	342.122611	206.9
[M+Na-2H]-	304.083426	170.2
[M]+	283.10821142	168.6
[M]-	283.10930858	168.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.