CID 3869439

3-[(2-methyl-2,3-dihydro-1h-indol-1-yl)sulfonyl]benzoic acid

Structural Information

Molecular Formula

C₁₆H₁₅NO₄S

SMILES

CC1CC2=CC=CC=C2N1S(=O)(=O)C3=CC=CC(=C3)C(=O)O

InChI

InChI=1S/C16H15NO4S/c1-11-9-12-5-2-3-8-15(12)17(11)22(20,21)14-7-4-6-13(10-14)16(18)19/h2-8,10-11H,9H2,1H3,(H,18,19)

InChIKey

XNIBPBAYVBMMHE-UHFFFAOYSA-N

Compound name

3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 317.07217 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]+	318.079446	171.4
[M+Na]+	340.061388	180.3
[M-H]-	316.064894	177.1
[M+NH4]+	335.105993	187.2
[M+K]+	356.035328	175.8
[M+H-H2O]+	300.069430	165.2
[M+HCOO]-	362.070371	185.3
[M+CH3COO]-	376.086021	200.5
[M+Na-2H]-	338.046836	173.0
[M]+	317.07162142	174.3
[M]-	317.07271858	174.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.