CID 15979780

1-(6-bromo-2-methylsulfanyl-3-quinolyl)-4-(dimethylamino)-1,2-diphenyl-butan-2-ol

Structural Information

Molecular Formula
C28H29BrN2OS
SMILES
CN(C)CCC(C1=CC=CC=C1)(C(C2=CC=CC=C2)C3=C(N=C4C=CC(=CC4=C3)Br)SC)O
InChI
InChI=1S/C28H29BrN2OS/c1-31(2)17-16-28(32,22-12-8-5-9-13-22)26(20-10-6-4-7-11-20)24-19-21-18-23(29)14-15-25(21)30-27(24)33-3/h4-15,18-19,26,32H,16-17H2,1-3H3
InChIKey
MILXHFTUOLPXSI-UHFFFAOYSA-N
Compound name
1-(6-bromo-2-methylsulfanylquinolin-3-yl)-4-(dimethylamino)-1,2-diphenylbutan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

520.1184 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.12568 212.6
[M+Na]+ 543.10762 219.5
[M-H]- 519.11112 222.5
[M+NH4]+ 538.15222 222.1
[M+K]+ 559.08156 206.0
[M+H-H2O]+ 503.11566 209.1
[M+HCOO]- 565.11660 222.5
[M+CH3COO]- 579.13225 221.3
[M+Na-2H]- 541.09307 215.5
[M]+ 520.11785 233.4
[M]- 520.11895 233.4
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

patents stripe