CID 515430

Chembl143636

Structural Information

Molecular Formula
C20H22Cl2N2O2
SMILES
CC1=NOC(=C1)CCCCCOC2=C(C=C(C=C2Cl)C3=CC=CN3C)Cl
InChI
InChI=1S/C20H22Cl2N2O2/c1-14-11-16(26-23-14)7-4-3-5-10-25-20-17(21)12-15(13-18(20)22)19-8-6-9-24(19)2/h6,8-9,11-13H,3-5,7,10H2,1-2H3
InChIKey
PALQAKXTRAWZBP-UHFFFAOYSA-N
Compound name
5-[5-[2,6-dichloro-4-(1-methylpyrrol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

392.10583 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.11311 194.2
[M+Na]+ 415.09505 205.5
[M-H]- 391.09855 202.0
[M+NH4]+ 410.13965 207.0
[M+K]+ 431.06899 199.0
[M+H-H2O]+ 375.10309 185.3
[M+HCOO]- 437.10403 207.3
[M+CH3COO]- 451.11968 205.1
[M+Na-2H]- 413.08050 191.9
[M]+ 392.10528 204.9
[M]- 392.10638 204.9
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