CID 473248

Chembl36273

Structural Information

Molecular Formula
C25H28N2S
SMILES
CN(CC1=CC=C(C=C1)C2=CC=CC=C2)C3=CC=C(C=C3)CN4CCSCC4
InChI
InChI=1S/C25H28N2S/c1-26(19-21-7-11-24(12-8-21)23-5-3-2-4-6-23)25-13-9-22(10-14-25)20-27-15-17-28-18-16-27/h2-14H,15-20H2,1H3
InChIKey
VAZZEBRYQVYRNZ-UHFFFAOYSA-N
Compound name
N-methyl-N-[(4-phenylphenyl)methyl]-4-(thiomorpholin-4-ylmethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

388.19733 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.20461 193.4
[M+Na]+ 411.18655 196.4
[M-H]- 387.19005 203.9
[M+NH4]+ 406.23115 203.1
[M+K]+ 427.16049 189.5
[M+H-H2O]+ 371.19459 181.6
[M+HCOO]- 433.19553 207.6
[M+CH3COO]- 447.21118 201.3
[M+Na-2H]- 409.17200 193.6
[M]+ 388.19678 190.5
[M]- 388.19788 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

No patent data available for this compound.