CID 5272778

5-(6-dibenzofuran-3-yloxyhexyl)isothiazole

Structural Information

Molecular Formula
C21H21NO2S
SMILES
C1=CC=C2C(=C1)C3=C(O2)C=C(C=C3)OCCCCCCC4=CC=NS4
InChI
InChI=1S/C21H21NO2S/c1(3-7-17-12-13-22-25-17)2-6-14-23-16-10-11-19-18-8-4-5-9-20(18)24-21(19)15-16/h4-5,8-13,15H,1-3,6-7,14H2
InChIKey
NJDOFZKYONTCRT-UHFFFAOYSA-N
Compound name
5-(6-dibenzofuran-3-yloxyhexyl)-1,2-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.1293 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.13658 182.6
[M+Na]+ 374.11852 193.7
[M-H]- 350.12202 191.7
[M+NH4]+ 369.16312 199.9
[M+K]+ 390.09246 188.9
[M+H-H2O]+ 334.12656 176.0
[M+HCOO]- 396.12750 202.5
[M+CH3COO]- 410.14315 195.1
[M+Na-2H]- 372.10397 185.4
[M]+ 351.12875 193.4
[M]- 351.12985 193.4
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

No patent data available for this compound.