CID 515431

Chembl143924

Structural Information

Molecular Formula

C₁₇H₁₉Cl₂N₅O₂

SMILES

CC1=NOC(=C1)CCCCCOC2=C(C=C(C=C2Cl)C3=NN=NN3C)Cl

InChI

InChI=1S/C17H19Cl2N5O2/c1-11-8-13(26-21-11)6-4-3-5-7-25-16-14(18)9-12(10-15(16)19)17-20-22-23-24(17)2/h8-10H,3-7H2,1-2H3

InChIKey

NTMKCTAWDGSNJX-UHFFFAOYSA-N

Compound name

5-[5-[2,6-dichloro-4-(1-methyltetrazol-5-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 395.09158 Da
Monoisotopic Mass: 4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	396.09886	190.1
[M+Na]+	418.08080	202.1
[M-H]-	394.08430	194.2
[M+NH4]+	413.12540	198.4
[M+K]+	434.05474	196.1
[M+H-H2O]+	378.08884	178.4
[M+HCOO]-	440.08978	199.7
[M+CH3COO]-	454.10543	199.8
[M+Na-2H]-	416.06625	188.6
[M]+	395.09103	200.4
[M]-	395.09213	200.4

Literature stripe

literature stripe

Patent stripe

patents stripe