CID 515436

Chembl342127

Structural Information

Molecular Formula
C19H22Cl2N2O2
SMILES
CC1=NOC(=C1)CCCCCOC2=C(C=C(C=C2Cl)C3=NCCC3)Cl
InChI
InChI=1S/C19H22Cl2N2O2/c1-13-10-15(25-23-13)6-3-2-4-9-24-19-16(20)11-14(12-17(19)21)18-7-5-8-22-18/h10-12H,2-9H2,1H3
InChIKey
IGSHFVLIKAUYLO-UHFFFAOYSA-N
Compound name
5-[5-[2,6-dichloro-4-(3,4-dihydro-2H-pyrrol-5-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

380.10583 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.11311 191.8
[M+Na]+ 403.09505 200.7
[M-H]- 379.09855 198.6
[M+NH4]+ 398.13965 204.6
[M+K]+ 419.06899 194.7
[M+H-H2O]+ 363.10309 182.7
[M+HCOO]- 425.10403 202.5
[M+CH3COO]- 439.11968 201.8
[M+Na-2H]- 401.08050 188.9
[M]+ 380.10528 198.9
[M]- 380.10638 198.9
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