CID 207425

Sydnone, 3-hexyl-

Structural Information

Molecular Formula

C₈H₁₅N₂O₂

SMILES

CCCCCC[N+]1=CC(=O)ON1

InChI

InChI=1S/C8H14N2O2/c1-2-3-4-5-6-10-7-8(11)12-9-10/h7H,2-6H2,1H3/p+1

InChIKey

USGVAFGQQJXFPV-UHFFFAOYSA-O

Compound name

3-hexyl-2H-oxadiazol-3-ium-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 171.11336 Da
Monoisotopic Mass: 2.6
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]+	172.12064	136.3
[M+Na]+	194.10258	144.8
[M-H]-	170.10608	136.8
[M+NH4]+	189.14718	153.8
[M+K]+	210.07652	138.2
[M+H-H2O]+	154.11062	132.3
[M+HCOO]-	216.11156	157.2
[M+CH3COO]-	230.12721	168.7
[M+Na-2H]-	192.08803	144.7
[M]+	171.11281	137.4
[M]-	171.11391	137.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe