CID 9817686

Nbdhex

Structural Information

Molecular Formula

C₁₂H₁₅N₃O₄S

SMILES

C1=C(C2=NON=C2C(=C1)SCCCCCCO)[N+](=O)[O-]

InChI

InChI=1S/C12H15N3O4S/c16-7-3-1-2-4-8-20-10-6-5-9(15(17)18)11-12(10)14-19-13-11/h5-6,16H,1-4,7-8H2

InChIKey

RGXYYAZGELLKDA-UHFFFAOYSA-N

Compound name

6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]hexan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 30
References: 47
Patents: 297.07834 Da
Monoisotopic Mass: 2.3
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]+	298.08562	162.5
[M+Na]+	320.06756	174.7
[M+NH4]+	315.11216	169.0
[M+K]+	336.04150	171.5
[M-H]-	296.07106	165.0
[M+Na-2H]-	318.05301	165.6
[M]+	297.07779	165.1
[M]-	297.07889	165.1

Literature stripe

literature stripe

Patent stripe

patents stripe