CID 11587905

Chembl378495

Structural Information

Molecular Formula

C₁₈H₁₈N₂O₂S

SMILES

C1CCC(CC1)N2C3=C(C=C(S3)C(=O)O)N=C2C4=CC=CC=C4

InChI

InChI=1S/C18H18N2O2S/c21-18(22)15-11-14-17(23-15)20(13-9-5-2-6-10-13)16(19-14)12-7-3-1-4-8-12/h1,3-4,7-8,11,13H,2,5-6,9-10H2,(H,21,22)

InChIKey

LQDFCZYHQVUFRD-UHFFFAOYSA-N

Compound name

3-cyclohexyl-2-phenylthieno[2,3-d]imidazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 326.1089 Da
Monoisotopic Mass: 4.7
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]+	327.11618	175.2
[M+Na]+	349.09812	183.6
[M-H]-	325.10162	182.9
[M+NH4]+	344.14272	191.1
[M+K]+	365.07206	178.2
[M+H-H2O]+	309.10616	168.1
[M+HCOO]-	371.10710	189.2
[M+CH3COO]-	385.12275	186.0
[M+Na-2H]-	347.08357	172.8
[M]+	326.10835	175.7
[M]-	326.10945	175.7

Literature stripe

literature stripe

Patent stripe

patents stripe