CID 15954767

Schembl9436379

Structural Information

Molecular Formula
C21H25NO2S
SMILES
CC1=CC(=CC(=C1OCCCCCC2=CC(=NO2)C)C)C3=CSC=C3
InChI
InChI=1S/C21H25NO2S/c1-15-11-19(18-8-10-25-14-18)12-16(2)21(15)23-9-6-4-5-7-20-13-17(3)22-24-20/h8,10-14H,4-7,9H2,1-3H3
InChIKey
LUBRNBLHQMBRKD-UHFFFAOYSA-N
Compound name
5-[5-(2,6-dimethyl-4-thiophen-3-ylphenoxy)pentyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

355.1606 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.16788 186.1
[M+Na]+ 378.14982 196.4
[M-H]- 354.15332 196.8
[M+NH4]+ 373.19442 201.6
[M+K]+ 394.12376 192.1
[M+H-H2O]+ 338.15786 178.9
[M+HCOO]- 400.15880 206.2
[M+CH3COO]- 414.17445 213.2
[M+Na-2H]- 376.13527 183.3
[M]+ 355.16005 196.1
[M]- 355.16115 196.1
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