CID 3080522

128554-81-4

Structural Information

Molecular Formula

C₁₂H₁₅N₃O₂S

SMILES

CN(C)CCNC1=C(SC2=CC=CC=C21)[N+](=O)[O-]

InChI

InChI=1S/C12H15N3O2S/c1-14(2)8-7-13-11-9-5-3-4-6-10(9)18-12(11)15(16)17/h3-6,13H,7-8H2,1-2H3

InChIKey

JDLZLYGJZKYLGR-UHFFFAOYSA-N

Compound name

N',N'-dimethyl-N-(2-nitro-1-benzothiophen-3-yl)ethane-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 265.0885 Da
Monoisotopic Mass: 3.7
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]+	266.095776	155.5
[M+Na]+	288.077718	162.3
[M-H]-	264.081224	161.8
[M+NH4]+	283.122323	174.7
[M+K]+	304.051658	155.6
[M+H-H2O]+	248.085760	153.1
[M+HCOO]-	310.086701	179.1
[M+CH3COO]-	324.102351	197.9
[M+Na-2H]-	286.063166	161.4
[M]+	265.08795142	158.4
[M]-	265.08904858	158.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.