CID 487031

Benzoic acid, 2-[(2-amino-3-thienyl)sulfonyl]-, methyl ester

Structural Information

Molecular Formula

C₁₂H₁₁NO₄S₂

SMILES

COC(=O)C1=CC=CC=C1S(=O)(=O)C2=C(SC=C2)N

InChI

InChI=1S/C12H11NO4S2/c1-17-12(14)8-4-2-3-5-9(8)19(15,16)10-6-7-18-11(10)13/h2-7H,13H2,1H3

InChIKey

PFGVGZDRWUKEAX-UHFFFAOYSA-N

Compound name

methyl 2-(2-aminothiophen-3-yl)sulfonylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 297.01294 Da
Monoisotopic Mass: 2.5
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]+	298.020216	165.9
[M+Na]+	320.002158	174.8
[M-H]-	296.005664	172.6
[M+NH4]+	315.046763	183.0
[M+K]+	335.976098	170.1
[M+H-H2O]+	280.010200	159.9
[M+HCOO]-	342.011141	180.0
[M+CH3COO]-	356.026791	197.2
[M+Na-2H]-	317.987606	166.2
[M]+	297.01239142	169.7
[M]-	297.01348858	169.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.