CID 514260

1h-indole-6-carboxylic acid, 3-cyclohexyl-2-(3-thienyl)-

Structural Information

Molecular Formula

C₁₉H₁₉NO₂S

SMILES

C1CCC(CC1)C2=C(NC3=C2C=CC(=C3)C(=O)O)C4=CSC=C4

InChI

InChI=1S/C19H19NO2S/c21-19(22)13-6-7-15-16(10-13)20-18(14-8-9-23-11-14)17(15)12-4-2-1-3-5-12/h6-12,20H,1-5H2,(H,21,22)

InChIKey

IAUGXSBWHNMBOQ-UHFFFAOYSA-N

Compound name

3-cyclohexyl-2-thiophen-3-yl-1H-indole-6-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 325.11365 Da
Monoisotopic Mass: 5.5
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]+	326.120926	175.6
[M+Na]+	348.102868	183.1
[M-H]-	324.106374	183.0
[M+NH4]+	343.147473	192.2
[M+K]+	364.076808	176.7
[M+H-H2O]+	308.110910	169.5
[M+HCOO]-	370.111851	189.0
[M+CH3COO]-	384.127501	186.0
[M+Na-2H]-	346.088316	172.6
[M]+	325.11310142	174.2
[M]-	325.11419858	174.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.