CID 5272777

4-methyl-5-[6-(1-naphthyloxy)hexyl]isothiazole

Structural Information

Molecular Formula
C20H23NOS
SMILES
CC1=C(SN=C1)CCCCCCOC2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C20H23NOS/c1-16-15-21-23-20(16)13-4-2-3-7-14-22-19-12-8-10-17-9-5-6-11-18(17)19/h5-6,8-12,15H,2-4,7,13-14H2,1H3
InChIKey
PIZVINRFKHUVDK-UHFFFAOYSA-N
Compound name
4-methyl-5-(6-naphthalen-1-yloxyhexyl)-1,2-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

325.15002 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.15730 177.6
[M+Na]+ 348.13924 186.6
[M-H]- 324.14274 184.1
[M+NH4]+ 343.18384 194.3
[M+K]+ 364.11318 180.2
[M+H-H2O]+ 308.14728 169.5
[M+HCOO]- 370.14822 196.1
[M+CH3COO]- 384.16387 189.1
[M+Na-2H]- 346.12469 179.5
[M]+ 325.14947 184.9
[M]- 325.15057 184.9
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.