CID 13613

N-nitrosohexamethyleneimine

Structural Information

Molecular Formula

C₆H₁₂N₂O

SMILES

C1CCCN(CC1)N=O

InChI

InChI=1S/C6H12N2O/c9-7-8-5-3-1-2-4-6-8/h1-6H2

InChIKey

UZMVSVHUTOAPTD-UHFFFAOYSA-N

Compound name

1-nitrosoazepane

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 19
References: 78
Patents: 128.09496 Da
Monoisotopic Mass: 0.9
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]+	129.102236	121.1
[M+Na]+	151.084178	124.6
[M-H]-	127.087684	125.0
[M+NH4]+	146.128783	140.4
[M+K]+	167.058118	129.2
[M+H-H2O]+	111.092220	114.4
[M+HCOO]-	173.093161	143.0
[M+CH3COO]-	187.108811	176.8
[M+Na-2H]-	149.069626	128.4
[M]+	128.09441142	115.0
[M]-	128.09550858	115.0

Literature stripe

literature stripe

Patent stripe

patents stripe