CID 185403

95473-30-6

Structural Information

Molecular Formula

C₉H₁₀N₂O₅S

SMILES

COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)N

InChI

InChI=1S/C9H10N2O5S/c1-16-8(12)6-4-2-3-5-7(6)17(14,15)11-9(10)13/h2-5H,1H3,(H3,10,11,13)

InChIKey

SRCPGSKDFKGYHP-UHFFFAOYSA-N

Compound name

methyl 2-(carbamoylsulfamoyl)benzoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 45
Patents: 258.03104 Da
Monoisotopic Mass: -0.1
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]+	259.038316	152.4
[M+Na]+	281.020258	159.2
[M-H]-	257.023764	155.8
[M+NH4]+	276.064863	168.4
[M+K]+	296.994198	157.3
[M+H-H2O]+	241.028300	145.8
[M+HCOO]-	303.029241	171.0
[M+CH3COO]-	317.044891	193.6
[M+Na-2H]-	279.005706	155.5
[M]+	258.03049142	154.5
[M]-	258.03158858	154.5

Literature stripe

literature stripe

Patent stripe

patents stripe