CID 5272770

Schembl9804045

Structural Information

Molecular Formula
C21H26N2OS
SMILES
CC1=NC2=CC=CC=C2C(=C1)OCCCCCCCC3=NC(=CS3)C
InChI
InChI=1S/C21H26N2OS/c1-16-14-20(18-10-7-8-11-19(18)22-16)24-13-9-5-3-4-6-12-21-23-17(2)15-25-21/h7-8,10-11,14-15H,3-6,9,12-13H2,1-2H3
InChIKey
DZJZNOUNBGESHV-UHFFFAOYSA-N
Compound name
4-methyl-2-[7-(2-methylquinolin-4-yl)oxyheptyl]-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

354.17657 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.18385 186.1
[M+Na]+ 377.16579 195.4
[M-H]- 353.16929 191.2
[M+NH4]+ 372.21039 200.4
[M+K]+ 393.13973 188.6
[M+H-H2O]+ 337.17383 177.1
[M+HCOO]- 399.17477 202.9
[M+CH3COO]- 413.19042 196.6
[M+Na-2H]- 375.15124 186.6
[M]+ 354.17602 194.5
[M]- 354.17712 194.5
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

patents stripe