CID 5273099

Chembl25298

Structural Information

Molecular Formula
C21H27ClN2O3
SMILES
CC1=NOC(=C1)CCCCCCCCOC2=C(C=C(C=C2)C3=NCCO3)Cl
InChI
InChI=1S/C21H27ClN2O3/c1-16-14-18(27-24-16)8-6-4-2-3-5-7-12-25-20-10-9-17(15-19(20)22)21-23-11-13-26-21/h9-10,14-15H,2-8,11-13H2,1H3
InChIKey
FLWXKDUXKBHGKR-UHFFFAOYSA-N
Compound name
5-[8-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]octyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

390.17102 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.17830 196.4
[M+Na]+ 413.16024 203.2
[M-H]- 389.16374 204.0
[M+NH4]+ 408.20484 206.7
[M+K]+ 429.13418 199.5
[M+H-H2O]+ 373.16828 187.1
[M+HCOO]- 435.16922 211.0
[M+CH3COO]- 449.18487 217.4
[M+Na-2H]- 411.14569 194.6
[M]+ 390.17047 204.8
[M]- 390.17157 204.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe