CID 12906443

80036-89-1

Structural Information

Molecular Formula

C₁₁H₁₅NO₅S

SMILES

CCS(=O)(=O)C1=C(C=C(C(=C1)C(=O)OC)OC)N

InChI

InChI=1S/C11H15NO5S/c1-4-18(14,15)10-5-7(11(13)17-3)9(16-2)6-8(10)12/h5-6H,4,12H2,1-3H3

InChIKey

BBWJVKZAKHIKRQ-UHFFFAOYSA-N

Compound name

methyl 4-amino-5-ethylsulfonyl-2-methoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
Patents: 273.0671 Da
Monoisotopic Mass: 1.5
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]+	274.07438	160.1
[M+Na]+	296.05632	169.4
[M+NH4]+	291.10092	165.4
[M+K]+	312.03026	164.5
[M-H]-	272.05982	159.5
[M+Na-2H]-	294.04177	163.0
[M]+	273.06655	161.4
[M]-	273.06765	161.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe