CID 38338

Brn 1381051

Structural Information

Molecular Formula

C₁₀H₁₁ClN₂O₂S

SMILES

C1=CC=C2C(=C1)C(=C(S2(=O)=O)Cl)NCCN

InChI

InChI=1S/C10H11ClN2O2S/c11-10-9(13-6-5-12)7-3-1-2-4-8(7)16(10,14)15/h1-4,13H,5-6,12H2

InChIKey

OSUYVHRYRXDZMO-UHFFFAOYSA-N

Compound name

N'-(2-chloro-1,1-dioxo-1-benzothiophen-3-yl)ethane-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 258.02298 Da
Monoisotopic Mass: 0.9
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]+	259.030256	150.4
[M+Na]+	281.012198	161.9
[M-H]-	257.015704	155.5
[M+NH4]+	276.056803	173.3
[M+K]+	296.986138	156.0
[M+H-H2O]+	241.020240	146.7
[M+HCOO]-	303.021181	167.5
[M+CH3COO]-	317.036831	194.0
[M+Na-2H]-	278.997646	155.0
[M]+	258.02243142	155.2
[M]-	258.02352858	155.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.