CID 98594

43001-55-4

Structural Information

Molecular Formula

C₁₄H₁₃NO₄S

SMILES

CC(=O)NC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC=C2

InChI

InChI=1S/C14H13NO4S/c1-11(16)15-12-7-9-14(10-8-12)20(17,18)19-13-5-3-2-4-6-13/h2-10H,1H3,(H,15,16)

InChIKey

YTBSBFHQGLBQNI-UHFFFAOYSA-N

Compound name

phenyl 4-acetamidobenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 291.05652 Da
Monoisotopic Mass: 2.2
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]+	292.063796	163.3
[M+Na]+	314.045738	170.5
[M-H]-	290.049244	170.2
[M+NH4]+	309.090343	178.5
[M+K]+	330.019678	167.0
[M+H-H2O]+	274.053780	155.7
[M+HCOO]-	336.054721	182.3
[M+CH3COO]-	350.070371	198.3
[M+Na-2H]-	312.031186	168.1
[M]+	291.05597142	166.5
[M]-	291.05706858	166.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe