CID 16072896

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

Structural Information

Molecular Formula
C19H21NO2S
SMILES
C1CCC(CC1)C2=C(NC3C2SC(=C3)C(=O)O)C4=CC=CC=C4
InChI
InChI=1S/C19H21NO2S/c21-19(22)15-11-14-18(23-15)16(12-7-3-1-4-8-12)17(20-14)13-9-5-2-6-10-13/h2,5-6,9-12,14,18,20H,1,3-4,7-8H2,(H,21,22)
InChIKey
OGUFSFOTWFRKLM-UHFFFAOYSA-N
Compound name
6-cyclohexyl-5-phenyl-4,6a-dihydro-3aH-thieno[3,2-b]pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

327.1293 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.13658 177.3
[M+Na]+ 350.11852 182.7
[M-H]- 326.12202 183.8
[M+NH4]+ 345.16312 193.6
[M+K]+ 366.09246 176.8
[M+H-H2O]+ 310.12656 171.2
[M+HCOO]- 372.12750 187.9
[M+CH3COO]- 386.14315 186.6
[M+Na-2H]- 348.10397 172.5
[M]+ 327.12875 173.1
[M]- 327.12985 173.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.