CID 135705408

Wr 254416

Structural Information

Molecular Formula

C₁₀H₁₄N₃O₂

SMILES

C[N+]1=C(N(C=C1)COCCC#C)/C=N/O

InChI

InChI=1S/C10H13N3O2/c1-3-4-7-15-9-13-6-5-12(2)10(13)8-11-14/h1,5-6,8H,4,7,9H2,2H3/p+1

InChIKey

UPNRXCOKTCKGBI-UHFFFAOYSA-O

Compound name

(NE)-N-[[1-(but-3-ynoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 0
Patents: 208.1086 Da
Monoisotopic Mass: 0.7
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]+	209.115876	144.3
[M+Na]+	231.097818	154.0
[M-H]-	207.101324	143.7
[M+NH4]+	226.142423	159.7
[M+K]+	247.071758	146.3
[M+H-H2O]+	191.105860	132.7
[M+HCOO]-	253.106801	161.9
[M+CH3COO]-	267.122451	189.0
[M+Na-2H]-	229.083266	149.9
[M]+	208.10805142	140.4
[M]-	208.10914858	140.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.