CID 3049619

Crl 40,466

Structural Information

Molecular Formula

C₁₀H₁₂ClNO₃S

SMILES

CC(C(=O)NO)S(=O)CC1=CC=C(C=C1)Cl

InChI

InChI=1S/C10H12ClNO3S/c1-7(10(13)12-14)16(15)6-8-2-4-9(11)5-3-8/h2-5,7,14H,6H2,1H3,(H,12,13)

InChIKey

WKNGSHDYRAWYOE-UHFFFAOYSA-N

Compound name

2-[(4-chlorophenyl)methylsulfinyl]-N-hydroxypropanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 261.02264 Da
Monoisotopic Mass: 1.0
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]+	262.029916	152.6
[M+Na]+	284.011858	159.3
[M-H]-	260.015364	155.1
[M+NH4]+	279.056463	169.6
[M+K]+	299.985798	155.1
[M+H-H2O]+	244.019900	147.7
[M+HCOO]-	306.020841	164.5
[M+CH3COO]-	320.036491	191.8
[M+Na-2H]-	281.997306	152.8
[M]+	261.02209142	155.8
[M]-	261.02318858	155.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe