CID 44599828

Pf-4455242 free base

Structural Information

Molecular Formula
C21H28N2O2S
SMILES
CC(C)CNCC1=CC=C(C=C1)C2=CC=CC=C2S(=O)(=O)N3CCCC3
InChI
InChI=1S/C21H28N2O2S/c1-17(2)15-22-16-18-9-11-19(12-10-18)20-7-3-4-8-21(20)26(24,25)23-13-5-6-14-23/h3-4,7-12,17,22H,5-6,13-16H2,1-2H3
InChIKey
OWVIKBRKPCTDEP-UHFFFAOYSA-N
Compound name
2-methyl-N-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]propan-1-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

16
References

18
Patents

372.18716 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.19444 190.2
[M+Na]+ 395.17638 194.8
[M-H]- 371.17988 198.0
[M+NH4]+ 390.22098 202.7
[M+K]+ 411.15032 189.3
[M+H-H2O]+ 355.18442 181.6
[M+HCOO]- 417.18536 204.6
[M+CH3COO]- 431.20101 216.6
[M+Na-2H]- 393.16183 189.0
[M]+ 372.18661 190.5
[M]- 372.18771 190.5
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