CID 614949

100866-62-4

Structural Information

Molecular Formula

C₁₄H₁₃NO₂S

SMILES

COC(=O)C1=CC=CC=C1SC2=CC=CC=C2N

InChI

InChI=1S/C14H13NO2S/c1-17-14(16)10-6-2-4-8-12(10)18-13-9-5-3-7-11(13)15/h2-9H,15H2,1H3

InChIKey

QXBFUIGOTAJIBQ-UHFFFAOYSA-N

Compound name

methyl 2-(2-aminophenyl)sulfanylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 259.0667 Da
Monoisotopic Mass: 3.4
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]+	260.07398	157.0
[M+Na]+	282.05592	164.7
[M-H]-	258.05942	163.6
[M+NH4]+	277.10052	173.8
[M+K]+	298.02986	160.3
[M+H-H2O]+	242.06396	149.6
[M+HCOO]-	304.06490	176.2
[M+CH3COO]-	318.08055	195.7
[M+Na-2H]-	280.04137	159.0
[M]+	259.06615	158.8
[M]-	259.06725	158.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe