CID 49767242

1-(6-bromo-2-methoxy-3-quinolyl)-1,2-diphenyl-4-thiomorpholino-butan-2-ol

Structural Information

Molecular Formula
C30H31BrN2O2S
SMILES
COC1=C(C=C2C=C(C=CC2=N1)Br)C(C3=CC=CC=C3)C(CCN4CCSCC4)(C5=CC=CC=C5)O
InChI
InChI=1S/C30H31BrN2O2S/c1-35-29-26(21-23-20-25(31)12-13-27(23)32-29)28(22-8-4-2-5-9-22)30(34,24-10-6-3-7-11-24)14-15-33-16-18-36-19-17-33/h2-13,20-21,28,34H,14-19H2,1H3
InChIKey
YHUUWAPTPIMRNS-UHFFFAOYSA-N
Compound name
1-(6-bromo-2-methoxyquinolin-3-yl)-1,2-diphenyl-4-thiomorpholin-4-ylbutan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.12897 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.13625 220.6
[M+Na]+ 585.11819 225.3
[M-H]- 561.12169 229.7
[M+NH4]+ 580.16279 226.0
[M+K]+ 601.09213 211.9
[M+H-H2O]+ 545.12623 216.6
[M+HCOO]- 607.12717 225.0
[M+CH3COO]- 621.14282 226.9
[M+Na-2H]- 583.10364 222.5
[M]+ 562.12842 236.6
[M]- 562.12952 236.6
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.