CID 170473

Einecs 255-240-0

Structural Information

Molecular Formula

C₁₁H₁₃NO₆S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)C(C(=O)O)NC(=O)OC

InChI

InChI=1S/C11H13NO6S/c1-7-3-5-8(6-4-7)19(16,17)9(10(13)14)12-11(15)18-2/h3-6,9H,1-2H3,(H,12,15)(H,13,14)

InChIKey

AFHMCCYRILDPQC-UHFFFAOYSA-N

Compound name

2-(methoxycarbonylamino)-2-(4-methylphenyl)sulfonylacetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 287.04636 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]+	288.053636	159.6
[M+Na]+	310.035578	165.4
[M-H]-	286.039084	161.9
[M+NH4]+	305.080183	174.2
[M+K]+	326.009518	163.9
[M+H-H2O]+	270.043620	153.3
[M+HCOO]-	332.044561	175.0
[M+CH3COO]-	346.060211	195.7
[M+Na-2H]-	308.021026	161.2
[M]+	287.04581142	163.3
[M]-	287.04690858	163.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe