CID 11301804

Chembl448112

Structural Information

Molecular Formula

C₁₉H₁₉NO₂S

SMILES

C1CCC(CC1)C2=C(NC3=C2C=C(S3)C(=O)O)C4=CC=CC=C4

InChI

InChI=1S/C19H19NO2S/c21-19(22)15-11-14-16(12-7-3-1-4-8-12)17(20-18(14)23-15)13-9-5-2-6-10-13/h2,5-6,9-12,20H,1,3-4,7-8H2,(H,21,22)

InChIKey

VLNRFOBEOKWKKS-UHFFFAOYSA-N

Compound name

4-cyclohexyl-5-phenyl-6H-thieno[2,3-b]pyrrole-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 10
Patents: 325.11365 Da
Monoisotopic Mass: 6.1
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]+	326.12093	175.6
[M+Na]+	348.10287	183.1
[M-H]-	324.10637	183.0
[M+NH4]+	343.14747	192.2
[M+K]+	364.07681	176.7
[M+H-H2O]+	308.11091	169.5
[M+HCOO]-	370.11185	189.0
[M+CH3COO]-	384.12750	186.0
[M+Na-2H]-	346.08832	172.6
[M]+	325.11310	174.2
[M]-	325.11420	174.2

Literature stripe

literature stripe

Patent stripe

patents stripe