CID 11435142

155742-64-6

Structural Information

Molecular Formula

C₄H₈ClN₃O₂

SMILES

COC(=O)N/N=C(/CCl)\N

InChI

InChI=1S/C4H8ClN3O2/c1-10-4(9)8-7-3(6)2-5/h2H2,1H3,(H2,6,7)(H,8,9)

InChIKey

JAIGTTPBXVVFPN-UHFFFAOYSA-N

Compound name

methyl N-[(Z)-(1-amino-2-chloroethylidene)amino]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 165.0305 Da
Monoisotopic Mass: 0.0
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]+	166.03778	132.7
[M+Na]+	188.01972	139.6
[M-H]-	164.02322	134.2
[M+NH4]+	183.06432	153.6
[M+K]+	203.99366	138.8
[M+H-H2O]+	148.02776	127.9
[M+HCOO]-	210.02870	155.5
[M+CH3COO]-	224.04435	183.5
[M+Na-2H]-	186.00517	137.7
[M]+	165.02995	133.4
[M]-	165.03105	133.4

Literature stripe

literature stripe

Patent stripe

patents stripe