CID 669307

349405-06-7

Structural Information

Molecular Formula

C₉H₁₀BrNO₄S

SMILES

COC(=O)CNS(=O)(=O)C1=CC=C(C=C1)Br

InChI

InChI=1S/C9H10BrNO4S/c1-15-9(12)6-11-16(13,14)8-4-2-7(10)3-5-8/h2-5,11H,6H2,1H3

InChIKey

RKMMKFPYCKUIAN-UHFFFAOYSA-N

Compound name

methyl 2-[(4-bromophenyl)sulfonylamino]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2
Patents: 306.9514 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]+	307.95868	147.9
[M+Na]+	329.94062	159.0
[M-H]-	305.94412	154.3
[M+NH4]+	324.98522	166.6
[M+K]+	345.91456	147.5
[M+H-H2O]+	289.94866	147.2
[M+HCOO]-	351.94960	164.7
[M+CH3COO]-	365.96525	196.9
[M+Na-2H]-	327.92607	154.2
[M]+	306.95085	170.1
[M]-	306.95195	170.1

Literature stripe

literature stripe

Patent stripe

patents stripe