CID 2819993

882257-11-6

Structural Information

Molecular Formula

C₁₂H₇Cl₂NO₃S₂

SMILES

CC(=O)C1=CC(=C(S1)SC2=C(C(=CC=C2)Cl)Cl)[N+](=O)[O-]

InChI

InChI=1S/C12H7Cl2NO3S2/c1-6(16)10-5-8(15(17)18)12(20-10)19-9-4-2-3-7(13)11(9)14/h2-5H,1H3

InChIKey

LKZLGMAAKNEGCH-UHFFFAOYSA-N

Compound name

1-[5-(2,3-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 29
References: 29
Patents: 346.92444 Da
Monoisotopic Mass: 5.1
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]+	347.93172	172.4
[M+Na]+	369.91366	181.1
[M-H]-	345.91716	179.2
[M+NH4]+	364.95826	188.5
[M+K]+	385.88760	170.5
[M+H-H2O]+	329.92170	172.9
[M+HCOO]-	391.92264	177.8
[M+CH3COO]-	405.93829	200.1
[M+Na-2H]-	367.89911	170.9
[M]+	346.92389	176.9
[M]-	346.92499	176.9

Literature stripe

literature stripe

Patent stripe

patents stripe