CID 20236

4243-20-3

Structural Information

Molecular Formula

C₇H₇ClN₂O

SMILES

CN(C1=CC(=CC=C1)Cl)N=O

InChI

InChI=1S/C7H7ClN2O/c1-10(9-11)7-4-2-3-6(8)5-7/h2-5H,1H3

InChIKey

JHXGWNFJNRHELO-UHFFFAOYSA-N

Compound name

N-(3-chlorophenyl)-N-methylnitrous amide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 170.02469 Da
Monoisotopic Mass: 2.4
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]+	171.03197	131.0
[M+Na]+	193.01391	140.1
[M-H]-	169.01741	137.8
[M+NH4]+	188.05851	153.1
[M+K]+	208.98785	138.7
[M+H-H2O]+	153.02195	125.5
[M+HCOO]-	215.02289	156.1
[M+CH3COO]-	229.03854	187.2
[M+Na-2H]-	190.99936	139.3
[M]+	170.02414	135.0
[M]-	170.02524	135.0

Literature stripe

literature stripe

Patent stripe

patents stripe