CID 515428

Chembl141177

Structural Information

Molecular Formula
C20H21Cl2NO3
SMILES
CC1=CC=C(O1)C2=CC(=C(C(=C2)Cl)OCCCCCC3=CC(=NO3)C)Cl
InChI
InChI=1S/C20H21Cl2NO3/c1-13-10-16(26-23-13)6-4-3-5-9-24-20-17(21)11-15(12-18(20)22)19-8-7-14(2)25-19/h7-8,10-12H,3-6,9H2,1-2H3
InChIKey
LEUMCJOLXLTOSK-UHFFFAOYSA-N
Compound name
5-[5-[2,6-dichloro-4-(5-methylfuran-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

393.08984 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.09712 195.0
[M+Na]+ 416.07906 206.5
[M-H]- 392.08256 204.9
[M+NH4]+ 411.12366 207.9
[M+K]+ 432.05300 201.5
[M+H-H2O]+ 376.08710 187.8
[M+HCOO]- 438.08804 208.7
[M+CH3COO]- 452.10369 217.7
[M+Na-2H]- 414.06451 193.5
[M]+ 393.08929 207.4
[M]- 393.09039 207.4
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