CID 5272773

4-methyl-2-[7-(2-naphthyloxy)heptyl]thiazole

Structural Information

Molecular Formula
C21H25NOS
SMILES
CC1=CSC(=N1)CCCCCCCOC2=CC3=CC=CC=C3C=C2
InChI
InChI=1S/C21H25NOS/c1-17-16-24-21(22-17)11-5-3-2-4-8-14-23-20-13-12-18-9-6-7-10-19(18)15-20/h6-7,9-10,12-13,15-16H,2-5,8,11,14H2,1H3
InChIKey
PDUBQUZCVMOCJL-UHFFFAOYSA-N
Compound name
4-methyl-2-(7-naphthalen-2-yloxyheptyl)-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

339.16568 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.17296 182.1
[M+Na]+ 362.15490 190.5
[M-H]- 338.15840 188.3
[M+NH4]+ 357.19950 198.1
[M+K]+ 378.12884 184.0
[M+H-H2O]+ 322.16294 173.7
[M+HCOO]- 384.16388 200.2
[M+CH3COO]- 398.17953 193.1
[M+Na-2H]- 360.14035 183.4
[M]+ 339.16513 189.6
[M]- 339.16623 189.6
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

patents stripe