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: 9
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]+	292.06380	163.1
[M+Na]+	314.04574	175.0
[M+NH4]+	309.09034	170.0
[M+K]+	330.01968	167.7
[M-H]-	290.04924	166.0
[M+Na-2H]-	312.03119	171.1
[M]+	291.05597	166.0
[M]-	291.05707	166.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe