CID 172054633

Schembl30730538

Structural Information

Molecular Formula
C18H18ClFN6O2
SMILES
CN1C(=NC=N1)CC(=O)N2CCC(CC2)C3=NC(=NO3)C4=CC(=C(C=C4)Cl)F
InChI
InChI=1S/C18H18ClFN6O2/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
ZRXFSIAJSUFUQS-UHFFFAOYSA-N
Compound name
1-[4-[3-(4-chloro-3-fluorophenyl)-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
1
Annotation Hits

0
References

1
Patents

404.1164 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.12368 192.4
[M+Na]+ 427.10562 202.3
[M-H]- 403.10912 197.6
[M+NH4]+ 422.15022 197.6
[M+K]+ 443.07956 196.1
[M+H-H2O]+ 387.11366 178.7
[M+HCOO]- 449.11460 201.0
[M+CH3COO]- 463.13025 200.7
[M+Na-2H]- 425.09107 188.5
[M]+ 404.11585 194.2
[M]- 404.11695 194.2
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