CID 15956512

Schembl14004055

Structural Information

Molecular Formula

C₁₁H₁₇N₃O₃

SMILES

CCCCCC1(CN2C=C(N=C2O1)[N+](=O)[O-])C

InChI

InChI=1S/C11H17N3O3/c1-3-4-5-6-11(2)8-13-7-9(14(15)16)12-10(13)17-11/h7H,3-6,8H2,1-2H3

InChIKey

WXXUMVNGCRJCSP-UHFFFAOYSA-N

Compound name

2-methyl-6-nitro-2-pentyl-3H-imidazo[2,1-b][1,3]oxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 239.127 Da
Monoisotopic Mass: 2.8
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]+	240.13428	153.4
[M+Na]+	262.11622	161.1
[M-H]-	238.11972	156.2
[M+NH4]+	257.16082	172.9
[M+K]+	278.09016	156.4
[M+H-H2O]+	222.12426	151.9
[M+HCOO]-	284.12520	174.9
[M+CH3COO]-	298.14085	186.2
[M+Na-2H]-	260.10167	160.2
[M]+	239.12645	155.4
[M]-	239.12755	155.4

Literature stripe

literature stripe

Patent stripe

patents stripe