CID 60055

32403-69-3

Structural Information

Molecular Formula

C₈H₆N₂O₆S

SMILES

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

InChI

InChI=1S/C8H6N2O6S/c11-8(12)4-17-7-2-1-5(9(13)14)3-6(7)10(15)16/h1-3H,4H2,(H,11,12)

InChIKey

RDEPTRFZTKVALC-UHFFFAOYSA-N

Compound name

2-(2,4-dinitrophenyl)sulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 92
Patents: 257.99466 Da
Monoisotopic Mass: 1.7
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]+	259.00194	153.4
[M+Na]+	280.98388	160.0
[M+NH4]+	276.02848	162.3
[M+K]+	296.95782	169.7
[M-H]-	256.98738	153.5
[M+Na-2H]-	278.96933	154.5
[M]+	257.99411	155.3
[M]-	257.99521	155.3

Literature stripe

literature stripe

Patent stripe

patents stripe