CID 15954766

Schembl9436492

Structural Information

Molecular Formula
C22H27NO2S
SMILES
CC1=CC=C(S1)C2=CC(=C(C(=C2)C)OCCCCCC3=CC(=NO3)C)C
InChI
InChI=1S/C22H27NO2S/c1-15-12-19(21-10-9-18(4)26-21)13-16(2)22(15)24-11-7-5-6-8-20-14-17(3)23-25-20/h9-10,12-14H,5-8,11H2,1-4H3
InChIKey
IDNACAKROTWRBI-UHFFFAOYSA-N
Compound name
5-[5-[2,6-dimethyl-4-(5-methylthiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

369.17624 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.18352 190.4
[M+Na]+ 392.16546 201.1
[M-H]- 368.16896 201.3
[M+NH4]+ 387.21006 205.6
[M+K]+ 408.13940 196.6
[M+H-H2O]+ 352.17350 183.4
[M+HCOO]- 414.17444 210.2
[M+CH3COO]- 428.19009 217.3
[M+Na-2H]- 390.15091 186.5
[M]+ 369.17569 201.2
[M]- 369.17679 201.2
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.