CID 172053920

Mclb073

Structural Information

Molecular Formula
C18H18Cl2N6O2
SMILES
CN1C(=NC=N1)CC(=O)N2CCC(CC2)C3=NC(=NO3)C4=CC(=C(C=C4)Cl)Cl
InChI
InChI=1S/C18H18Cl2N6O2/c1-25-15(21-10-22-25)9-16(27)26-6-4-11(5-7-26)18-23-17(24-28-18)12-2-3-13(19)14(20)8-12/h2-3,8,10-11H,4-7,9H2,1H3
InChIKey
UKPJLECHPQZQLZ-UHFFFAOYSA-N
Compound name
1-[4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

420.08682 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.09410 195.6
[M+Na]+ 443.07604 205.4
[M-H]- 419.07954 201.0
[M+NH4]+ 438.12064 200.6
[M+K]+ 459.04998 199.2
[M+H-H2O]+ 403.08408 182.2
[M+HCOO]- 465.08502 199.9
[M+CH3COO]- 479.10067 203.4
[M+Na-2H]- 441.06149 191.3
[M]+ 420.08627 199.1
[M]- 420.08737 199.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe