CID 473249

Chembl1178670

Structural Information

Molecular Formula
C26H31N2S
SMILES
C[N+](C)(CC1=CC=C(C=C1)C2=CC=CC=C2)C3=CC=C(C=C3)CN4CCSCC4
InChI
InChI=1S/C26H31N2S/c1-28(2,21-23-8-12-25(13-9-23)24-6-4-3-5-7-24)26-14-10-22(11-15-26)20-27-16-18-29-19-17-27/h3-15H,16-21H2,1-2H3/q+1
InChIKey
JECVFMSLAKGHIR-UHFFFAOYSA-N
Compound name
dimethyl-[(4-phenylphenyl)methyl]-[4-(thiomorpholin-4-ylmethyl)phenyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

403.2208 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.22808 198.5
[M+Na]+ 426.21002 201.1
[M-H]- 402.21352 209.1
[M+NH4]+ 421.25462 207.6
[M+K]+ 442.18396 188.4
[M+H-H2O]+ 386.21806 189.4
[M+HCOO]- 448.21900 211.2
[M+CH3COO]- 462.23465 220.3
[M+Na-2H]- 424.19547 202.1
[M]+ 403.22025 194.1
[M]- 403.22135 194.1
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.