CID 44599828

Pf-04455242

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

27
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.