CID 44129624

{4-[(2r)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone

Structural Information

Molecular Formula
C22H21NO2S
SMILES
C1C[C@@H](NC1)COC2=CC=C(C=C2)C(=O)C3=CC=C(C=C3)C4=CSC=C4
InChI
InChI=1S/C22H21NO2S/c24-22(17-5-3-16(4-6-17)19-11-13-26-15-19)18-7-9-21(10-8-18)25-14-20-2-1-12-23-20/h3-11,13,15,20,23H,1-2,12,14H2/t20-/m1/s1
InChIKey
VUWFJUJWAWMRQN-HXUWFJFHSA-N
Compound name
[4-[[(2R)-pyrrolidin-2-yl]methoxy]phenyl]-(4-thiophen-3-ylphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

363.1293 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.13658 187.1
[M+Na]+ 386.11852 192.8
[M-H]- 362.12202 197.5
[M+NH4]+ 381.16312 201.1
[M+K]+ 402.09246 186.7
[M+H-H2O]+ 346.12656 179.1
[M+HCOO]- 408.12750 202.7
[M+CH3COO]- 422.14315 196.9
[M+Na-2H]- 384.10397 182.8
[M]+ 363.12875 186.5
[M]- 363.12985 186.5
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

patents stripe