CID 521105

42456-75-7

Structural Information

Molecular Formula

C₆H₄ClNO₃S

SMILES

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

InChI

InChI=1S/C6H4ClNO3S/c1-3(9)5-2-4(8(10)11)6(7)12-5/h2H,1H3

InChIKey

HHHNIUPEIAJYKY-UHFFFAOYSA-N

Compound name

1-(5-chloro-4-nitrothiophen-2-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 204.96004 Da
Monoisotopic Mass: 2.4
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]+	205.96732	139.2
[M+Na]+	227.94926	148.5
[M-H]-	203.95276	143.8
[M+NH4]+	222.99386	160.6
[M+K]+	243.92320	141.5
[M+H-H2O]+	187.95730	140.0
[M+HCOO]-	249.95824	155.8
[M+CH3COO]-	263.97389	175.4
[M+Na-2H]-	225.93471	141.5
[M]+	204.95949	141.8
[M]-	204.96059	141.8

Literature stripe

literature stripe

Patent stripe

patents stripe