CID 17937780

393509-80-3

Structural Information

Molecular Formula

C₁₀H₁₄N₂O₆S₂

SMILES

COC(=O)C1=C(C=C(C=C1)CNS(=O)(=O)C)S(=O)(=O)N

InChI

InChI=1S/C10H14N2O6S2/c1-18-10(13)8-4-3-7(6-12-19(2,14)15)5-9(8)20(11,16)17/h3-5,12H,6H2,1-2H3,(H2,11,16,17)

InChIKey

PKRVNZBYNHOGDO-UHFFFAOYSA-N

Compound name

methyl 4-(methanesulfonamidomethyl)-2-sulfamoylbenzoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 58
Patents: 322.02933 Da
Monoisotopic Mass: -0.8
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]+	323.036606	168.0
[M+Na]+	345.018548	174.5
[M-H]-	321.022054	170.3
[M+NH4]+	340.063153	181.1
[M+K]+	360.992488	170.3
[M+H-H2O]+	305.026590	161.0
[M+HCOO]-	367.027531	179.9
[M+CH3COO]-	381.043181	204.1
[M+Na-2H]-	343.003996	171.2
[M]+	322.02878142	171.9
[M]-	322.02987858	171.9

Literature stripe

literature stripe

Patent stripe

patents stripe