CID 197806

Tosylglycine chloromethyl ketone

Structural Information

Molecular Formula

C₁₀H₁₂ClNO₃S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NCC(=O)CCl

InChI

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

InChIKey

FYWPFRISLQPWSR-UHFFFAOYSA-N

Compound name

N-(3-chloro-2-oxopropyl)-4-methylbenzenesulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1
Patents: 261.02264 Da
Monoisotopic Mass: 1.6
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]+	262.02992	153.0
[M+Na]+	284.01186	161.3
[M-H]-	260.01536	157.1
[M+NH4]+	279.05646	170.8
[M+K]+	299.98580	156.8
[M+H-H2O]+	244.01990	148.0
[M+HCOO]-	306.02084	167.0
[M+CH3COO]-	320.03649	192.6
[M+Na-2H]-	281.99731	156.5
[M]+	261.02209	158.0
[M]-	261.02319	158.0

Literature stripe

literature stripe

Patent stripe

patents stripe