CID 126865

Mononitrosocaffeidine

Structural Information

Molecular Formula

C₇H₁₁N₅O₂

SMILES

CNC(=O)C1=C(N=CN1C)N(C)N=O

InChI

InChI=1S/C7H11N5O2/c1-8-7(13)5-6(12(3)10-14)9-4-11(5)2/h4H,1-3H3,(H,8,13)

InChIKey

YVJMGYAIELXOQU-UHFFFAOYSA-N

Compound name

N,3-dimethyl-5-[methyl(nitroso)amino]imidazole-4-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 197.09128 Da
Monoisotopic Mass: -0.2
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]+	198.09856	141.5
[M+Na]+	220.08050	149.7
[M+NH4]+	215.12510	147.1
[M+K]+	236.05444	148.5
[M-H]-	196.08400	142.1
[M+Na-2H]-	218.06595	145.9
[M]+	197.09073	142.2
[M]-	197.09183	142.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.