CID 18945412

168618-23-3

Structural Information

Molecular Formula

C₉H₁₁NO₄S

SMILES

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

InChI

InChI=1S/C9H11NO4S/c1-14-9(11)6-3-7(10)5-8(4-6)15(2,12)13/h3-5H,10H2,1-2H3

InChIKey

OZNYNYIYWUOJRR-UHFFFAOYSA-N

Compound name

methyl 3-amino-5-methylsulfonylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 229.04088 Da
Monoisotopic Mass: 0.3
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	146.0
[M+Na]+	252.03010	154.8
[M-H]-	228.03360	149.9
[M+NH4]+	247.07470	164.1
[M+K]+	268.00404	152.5
[M+H-H2O]+	212.03814	140.2
[M+HCOO]-	274.03908	164.3
[M+CH3COO]-	288.05473	188.0
[M+Na-2H]-	250.01555	148.8
[M]+	229.04033	149.4
[M]-	229.04143	149.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe