CID 394437

Nsc697913

Structural Information

Molecular Formula

C₁₄H₁₁NO₃S

SMILES

C1=CC=C(C=C1)S(=O)(=O)C2C3=CC=CC=C3NC2=O

InChI

InChI=1S/C14H11NO3S/c16-14-13(11-8-4-5-9-12(11)15-14)19(17,18)10-6-2-1-3-7-10/h1-9,13H,(H,15,16)

InChIKey

RKPDNDGTCPSITA-UHFFFAOYSA-N

Compound name

3-(benzenesulfonyl)-1,3-dihydroindol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 273.04596 Da
Monoisotopic Mass: 1.8
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]+	274.053236	159.9
[M+Na]+	296.035178	169.7
[M-H]-	272.038684	165.6
[M+NH4]+	291.079783	177.5
[M+K]+	312.009118	164.3
[M+H-H2O]+	256.043220	153.9
[M+HCOO]-	318.044161	175.5
[M+CH3COO]-	332.059811	172.1
[M+Na-2H]-	294.020626	163.8
[M]+	273.04541142	160.9
[M]-	273.04650858	160.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe