CID 95252

63981-18-0

Structural Information

Molecular Formula

C₁₂H₁₇NO₄S

SMILES

CCOC(=O)CN(C)S(=O)(=O)C1=CC=C(C=C1)C

InChI

InChI=1S/C12H17NO4S/c1-4-17-12(14)9-13(3)18(15,16)11-7-5-10(2)6-8-11/h5-8H,4,9H2,1-3H3

InChIKey

STQSAMLGXIXZAC-UHFFFAOYSA-N

Compound name

ethyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 271.08783 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]+	272.095106	159.1
[M+Na]+	294.077048	165.9
[M-H]-	270.080554	164.2
[M+NH4]+	289.121653	176.2
[M+K]+	310.050988	164.7
[M+H-H2O]+	254.085090	152.3
[M+HCOO]-	316.086031	177.6
[M+CH3COO]-	330.101681	199.7
[M+Na-2H]-	292.062496	161.5
[M]+	271.08728142	165.5
[M]-	271.08837858	165.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe