CID 2806372

32087-05-1

Structural Information

Molecular Formula

C₉H₁₁NO₄S

SMILES

COC(=O)C1=CC(=CC=C1)NS(=O)(=O)C

InChI

InChI=1S/C9H11NO4S/c1-14-9(11)7-4-3-5-8(6-7)10-15(2,12)13/h3-6,10H,1-2H3

InChIKey

UQIOKJVVJMHUTP-UHFFFAOYSA-N

Compound name

methyl 3-(methanesulfonamido)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 111
Patents: 229.04088 Da
Monoisotopic Mass: 1.2
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]+	230.04816	146.2
[M+Na]+	252.03010	154.2
[M-H]-	228.03360	150.3
[M+NH4]+	247.07470	164.3
[M+K]+	268.00404	152.2
[M+H-H2O]+	212.03814	140.2
[M+HCOO]-	274.03908	165.2
[M+CH3COO]-	288.05473	187.3
[M+Na-2H]-	250.01555	150.7
[M]+	229.04033	150.2
[M]-	229.04143	150.2

Literature stripe

literature stripe

Patent stripe

patents stripe