CID 16206126

94349-53-8

Structural Information

Molecular Formula

C₁₅H₁₅NO₅S

SMILES

CC1=C(C=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)C(=O)OC)N

InChI

InChI=1S/C15H15NO5S/c1-10-3-8-13(9-14(10)16)22(18,19)21-12-6-4-11(5-7-12)15(17)20-2/h3-9H,16H2,1-2H3

InChIKey

DFKGWPYAFFASDK-UHFFFAOYSA-N

Compound name

methyl 4-(3-amino-4-methylphenyl)sulfonyloxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 321.0671 Da
Monoisotopic Mass: 2.6
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]+	322.074376	170.6
[M+Na]+	344.056318	178.8
[M-H]-	320.059824	177.5
[M+NH4]+	339.100923	184.7
[M+K]+	360.030258	175.5
[M+H-H2O]+	304.064360	163.0
[M+HCOO]-	366.065301	188.8
[M+CH3COO]-	380.080951	205.4
[M+Na-2H]-	342.041766	172.9
[M]+	321.06655142	175.5
[M]-	321.06764858	175.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe