CID 699454

306278-31-9

Structural Information

Molecular Formula

C₉H₈N₂O₅S

SMILES

C1=CC(=C(C=C1C(=O)N)[N+](=O)[O-])SCC(=O)O

InChI

InChI=1S/C9H8N2O5S/c10-9(14)5-1-2-7(17-4-8(12)13)6(3-5)11(15)16/h1-3H,4H2,(H2,10,14)(H,12,13)

InChIKey

YIJOHDDGBAUSSL-UHFFFAOYSA-N

Compound name

2-(4-carbamoyl-2-nitrophenyl)sulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 256.01538 Da
Monoisotopic Mass: 0.7
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]+	257.02266	149.7
[M+Na]+	279.00460	158.8
[M+NH4]+	274.04920	155.2
[M+K]+	294.97854	156.9
[M-H]-	255.00810	150.6
[M+Na-2H]-	276.99005	152.6
[M]+	256.01483	151.1
[M]-	256.01593	151.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.